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Jasen preklop med dedupliciranimi compounds in posameznimi samples.
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Compounds 5571 Samples 0
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1112 results for Pattern / motif query
Pattern / motif 1112 results DB fairmol
Selected 0
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Query interpretation
Pattern registry Vnos: pyrimidine Pyrimidine
ID 4 DB fairmol
2D structure

Z20229393

ID 4

Cc1sc2ncnc(SCc3nnc(-c4ccccc4)o3)c2c1C

Formula: C17H14N4OS2

MW: 354.46 | LogP: 4.65

TPSA: 64.70

Patterns:

Pyrimidine
Detail
ID 10 DB fairmol
2D structure

Z14342059

ID 10

O=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12

Formula: C24H17N5OS3

MW: 487.64 | LogP: 5.57

TPSA: 65.08

Patterns:

Pyrimidine
Detail
ID 13 DB fairmol
2D structure

Z235511374

ID 13

Cc1cc2c(SCC(=O)Nc3cccc(O)c3)ncnc2s1

Formula: C15H13N3O2S2

MW: 331.42 | LogP: 3.44

TPSA: 75.11

Patterns:

Pyrimidine
Detail
ID 15 DB fairmol
2D structure

NMT-TY0601

ID 15

CC(=O)Nc1ccc(S(=O)(=O)Nc2c(N)[nH]c(SCc3ccccc3)nc2=O)cc1

Formula: C19H19N5O4S2

MW: 445.53 | LogP: 2.40

TPSA: 147.04

Patterns:

Pyrimidine
Detail
ID 18 DB fairmol
2D structure

NMT-TY0958

ID 18

Nc1cccc(S(=O)(=O)Nc2c(N)nc(SCCCc3ccccc3)[nH]c2=O)c1

Formula: C19H21N5O3S2

MW: 431.54 | LogP: 2.46

TPSA: 143.96

Patterns:

Pyrimidine
Detail
ID 19 DB fairmol
2D structure

KB_HAT_186

ID 19

O=c1[nH]c(NCCC[NH2+]Cc2cc(Br)cc(Br)c2)nc2ccsc12

Formula: C16H17Br2N4OS+

MW: 473.21 | LogP: 3.08

TPSA: 74.39

Patterns:

Pyrimidine
Detail
ID 22 DB fairmol
2D structure

Z49894254

ID 22

CC(C)c1ccc(/C=[NH+]\N=c2/[nH+]c[nH]c3sc4c(c23)CCCC4)cc1

Formula: C20H24N4S+2

MW: 352.51 | LogP: 2.06

TPSA: 56.26

Patterns:

Pyrimidine
Detail
ID 29 DB fairmol
2D structure

NMT-TY0558

ID 29

CC(=O)Nc1ccc(S(=O)(=O)Nc2c(O)[nH]c(N)nc2=O)cc1

Formula: C12H13N5O5S

MW: 339.33 | LogP: -0.18

TPSA: 167.27

Patterns:

Pyrimidine
Detail
ID 31 DB fairmol
2D structure

OHD_TB2022_44

ID 31

Nc1nc(N)c2cc(CNc3cc(Cl)ccc3Cl)ccc2[nH+]1

Formula: C15H14Cl2N5+

MW: 335.22 | LogP: 3.13

TPSA: 91.10

Patterns:

Pyrimidine
Detail
ID 34 DB fairmol
2D structure

OHD_Leishmania_407

ID 34

C[C@@H](c1cc(Cl)cc(Cl)c1)N(C)c1ncc2c(N)nc(N)[nH+]c2n1

Formula: C15H16Cl2N7+

MW: 365.25 | LogP: 2.51

TPSA: 108.09

Patterns:

Pyrimidine
Detail
ID 47 DB fairmol
2D structure

Z31243438

ID 47

Cc1nc(Sc2nnnn2C)c2c3c(sc2n1)CCC3

Formula: C12H12N6S2

MW: 304.40 | LogP: 2.16

TPSA: 69.38

Patterns:

Pyrimidine
Detail
ID 82 DB fairmol
2D structure

KB_HAT_114

ID 82

CC(C)c1cc(Nc2cc(Cc3ccccc3)nc(N[C@H]3CC[C@H](O)CC3)[nH+]2)n[nH]1

Formula: C23H31N6O+

MW: 407.54 | LogP: 3.79

TPSA: 100.00

Patterns:

Pyrimidine
Detail
ID 83 DB fairmol
2D structure

KB_HAT_125

ID 83

Cc1cnc(Nc2cc(Cc3ccccc3)nc(N[C@H]3CC[C@H](O)CC3)n2)s1

Formula: C21H25N5OS

MW: 395.53 | LogP: 4.29

TPSA: 82.96

Patterns:

Pyrimidine
Detail
ID 93 DB fairmol
2D structure

NMT-TY0612

ID 93

CC(=O)Nc1ccc(S(=O)(=O)Nc2c(N)[nH]c(SCCc3ccccc3)nc2=O)cc1

Formula: C20H21N5O4S2

MW: 459.55 | LogP: 2.45

TPSA: 147.04

Patterns:

Pyrimidine
Detail
ID 113 DB fairmol
2D structure

KB_chagas_72

ID 113

O[C@H]1CC[C@H](Nc2nccc(-c3sc(C4CCOCC4)nc3-c3ccc(F)c(F)c3)n2)CC1

Formula: C24H26F2N4O2S

MW: 472.56 | LogP: 5.15

TPSA: 80.16

Patterns:

Pyrimidine
Detail
ID 118 DB fairmol
2D structure

Z1546610486

ID 118

Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1

Formula: C22H27ClN7O2S+

MW: 489.03 | LogP: 1.90

TPSA: 107.71

Patterns:

Pyrimidine
Detail
ID 122 DB fairmol
2D structure

Z16379965

ID 122

Cc1cc(NC(=O)CSc2nc(-c3cccs3)nc3ccccc23)no1

Formula: C18H14N4O2S2

MW: 382.47 | LogP: 4.39

TPSA: 80.91

Patterns:

Pyrimidine
Detail
ID 123 DB fairmol
2D structure

OHD_ACDS_73

ID 123

C=CCc1cc(Cn2cc(-c3nc4ccccc4c(=O)[nH]3)nn2)c(O)c(OC)c1

Formula: C21H19N5O3

MW: 389.42 | LogP: 2.67

TPSA: 105.92

Patterns:

Pyrimidine
Detail
ID 124 DB fairmol
2D structure

Z1541638525

ID 124

Cc1ccc(Nc2nc(N(C)c3ccc4c(C)n(C)nc4c3)cc[nH+]2)cc1S(N)(=O)=O

Formula: C21H24N7O2S+

MW: 438.54 | LogP: 2.56

TPSA: 120.28

Patterns:

Pyrimidine
Detail
ID 128 DB fairmol
2D structure

Z151832316

ID 128

Oc1nc(CSc2nnc(NC[C@H]3CCCO3)s2)nc2sc(-c3ccccc3)cc12

Formula: C20H19N5O2S3

MW: 457.61 | LogP: 4.80

TPSA: 93.05

Patterns:

Pyrimidine
Detail
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