1-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)urea

C26H27N7O3S — CID 134296115

IUPAC1-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(N(C)c3ccnc(Nc4ccc(C)c(S(N)(=O)=O)c4)n3)cc2)cc1
InChIInChI=1S/C26H27N7O3S/c1-17-4-7-19(8-5-17)30-26(34)31-20-10-12-22(13-11-20)33(3)24-14-15-28-25(32-24)29-21-9-6-18(2)23(16-21)37(27,35)36/h4-16H,1-3H3,(H2,27,35,36)(H,28,29,32)(H2,30,31,34)
InChIKeyJBWKFSAKIUGRSC-UHFFFAOYSA-N
MW517.62 g/mol
LogP4.90
Rot. Bonds7

About 1-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)urea

1-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)urea (PubChem CID 134296115) has the molecular formula C26H27N7O3S and a molecular weight of 517.62 g/mol. Its IUPAC name is 1-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)urea
PubChem CID134296115
Molecular FormulaC26H27N7O3S
Molecular Weight517.62 g/mol
Exact Mass517.19
IUPAC Name1-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(N(C)c3ccnc(Nc4ccc(C)c(S(N)(=O)=O)c4)n3)cc2)cc1
InChIInChI=1S/C26H27N7O3S/c1-17-4-7-19(8-5-17)30-26(34)31-20-10-12-22(13-11-20)33(3)24-14-15-28-25(32-24)29-21-9-6-18(2)23(16-21)37(27,35)36/h4-16H,1-3H3,(H2,27,35,36)(H,28,29,32)(H2,30,31,34)
InChIKeyJBWKFSAKIUGRSC-UHFFFAOYSA-N
XLogP4.90
TPSA142.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[methyl-[2-(2-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-phenylurea
CID 129077091
2-methyl-5-[[4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 10202534
1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 10289716
5-[[4-[(3-ethenyl-2-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 123807787
2-(2,5-difluorophenyl)-N-[1-methyl-5-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide
CID 59674130
2-N-(3,4-dimethylphenyl)-4-N-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112902020
N-[4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112902066
5-[[4-[[2-[(3-fluorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 10239981
5-[[4-[(2,3-dimethyl-3,3a-dihydroindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 131674967
5-N,1-dimethyl-5-N-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine
CID 10312407
(4E,6E)-4,7-difluoro-3-methyl-N-[[N-methyl-2-(methylamino)-4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]anilino]methyl]nona-4,6,8-trienamide
CID 142803432
methyl 4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112902069

Frequently Asked Questions

What is the IUPAC name of 1-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)urea (CID 134296115) is 1-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2ccc(N(C)c3ccnc(Nc4ccc(C)c(S(N)(=O)=O)c4)n3)cc2)cc1.
What is the InChIKey of 1-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)urea?
The InChIKey is JBWKFSAKIUGRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3S/c1-17-4-7-19(8-5-17)30-26(34)31-20-10-12-22(13-11-20)33(3)24-14-15-28-25(32-24)29-21-9-6-18(2)23(16-21)37(27,35)36/h4-16H,1-3H3,(H2,27,35,36)(H,28,29,32)(H2,30,31,34).
What are the key properties of 1-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)urea?
1-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)urea has a molecular weight of 517.62 g/mol, XLogP of 4.90, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 134296115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).