1-[4-[N-(6,7-dimethoxyquinazolin-4-yl)-S-methylsulfonimidoyl]phenyl]-3-phenylurea

C24H23N5O4S — CID 170764440

IUPAC1-[4-[N-(6,7-dimethoxyquinazolin-4-yl)-S-methylsulfonimidoyl]phenyl]-3-phenylurea
SMILESCOc1cc2ncnc(N=S(C)(=O)c3ccc(NC(=O)Nc4ccccc4)cc3)c2cc1OC
InChIInChI=1S/C24H23N5O4S/c1-32-21-13-19-20(14-22(21)33-2)25-15-26-23(19)29-34(3,31)18-11-9-17(10-12-18)28-24(30)27-16-7-5-4-6-8-16/h4-15H,1-3H3,(H2,27,28,30)
InChIKeyZVZCEAHRBDMNNF-UHFFFAOYSA-N
MW477.55 g/mol
LogP5.08
Rot. Bonds6

About 1-[4-[N-(6,7-dimethoxyquinazolin-4-yl)-S-methylsulfonimidoyl]phenyl]-3-phenylurea

1-[4-[N-(6,7-dimethoxyquinazolin-4-yl)-S-methylsulfonimidoyl]phenyl]-3-phenylurea (PubChem CID 170764440) has the molecular formula C24H23N5O4S and a molecular weight of 477.55 g/mol. Its IUPAC name is 1-[4-[N-(6,7-dimethoxyquinazolin-4-yl)-S-methylsulfonimidoyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[N-(6,7-dimethoxyquinazolin-4-yl)-S-methylsulfonimidoyl]phenyl]-3-phenylurea
PubChem CID170764440
Molecular FormulaC24H23N5O4S
Molecular Weight477.55 g/mol
Exact Mass477.15
IUPAC Name1-[4-[N-(6,7-dimethoxyquinazolin-4-yl)-S-methylsulfonimidoyl]phenyl]-3-phenylurea
SMILESCOc1cc2ncnc(N=S(C)(=O)c3ccc(NC(=O)Nc4ccccc4)cc3)c2cc1OC
InChIInChI=1S/C24H23N5O4S/c1-32-21-13-19-20(14-22(21)33-2)25-15-26-23(19)29-34(3,31)18-11-9-17(10-12-18)28-24(30)27-16-7-5-4-6-8-16/h4-15H,1-3H3,(H2,27,28,30)
InChIKeyZVZCEAHRBDMNNF-UHFFFAOYSA-N
XLogP5.08
TPSA114.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.55
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[2-[(6,7-dimethoxyquinazolin-4-yl)-methylamino]ethyl]phenyl]-3-phenylurea
CID 59268644
1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2-methoxyphenyl)urea
CID 22667241
1-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]pyrimidin-2-yl]-3-phenylurea
CID 59268828
(4-anilino-7-methoxyquinazolin-6-yl) 2,2-dimethylpropanoate
CID 134271543
tert-butyl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 171419898
2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]-N-phenylbenzamide
CID 18967578
N-[4-[(6-methoxy-7-propoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 59295374
1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 22637143
1-(4-methoxyquinolin-2-yl)-3-phenylurea
CID 134098367
1-[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl]-3-phenylurea
CID 22663120
6,7-dimethoxyquinazolin-4-amine;(4-methylsulfanylphenyl)urea
CID 170764490
ethyl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 54587267

Frequently Asked Questions

What is the IUPAC name of 1-[4-[N-(6,7-dimethoxyquinazolin-4-yl)-S-methylsulfonimidoyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[N-(6,7-dimethoxyquinazolin-4-yl)-S-methylsulfonimidoyl]phenyl]-3-phenylurea (CID 170764440) is 1-[4-[N-(6,7-dimethoxyquinazolin-4-yl)-S-methylsulfonimidoyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[N-(6,7-dimethoxyquinazolin-4-yl)-S-methylsulfonimidoyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[N-(6,7-dimethoxyquinazolin-4-yl)-S-methylsulfonimidoyl]phenyl]-3-phenylurea is COc1cc2ncnc(N=S(C)(=O)c3ccc(NC(=O)Nc4ccccc4)cc3)c2cc1OC.
What is the InChIKey of 1-[4-[N-(6,7-dimethoxyquinazolin-4-yl)-S-methylsulfonimidoyl]phenyl]-3-phenylurea?
The InChIKey is ZVZCEAHRBDMNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4S/c1-32-21-13-19-20(14-22(21)33-2)25-15-26-23(19)29-34(3,31)18-11-9-17(10-12-18)28-24(30)27-16-7-5-4-6-8-16/h4-15H,1-3H3,(H2,27,28,30).
What are the key properties of 1-[4-[N-(6,7-dimethoxyquinazolin-4-yl)-S-methylsulfonimidoyl]phenyl]-3-phenylurea?
1-[4-[N-(6,7-dimethoxyquinazolin-4-yl)-S-methylsulfonimidoyl]phenyl]-3-phenylurea has a molecular weight of 477.55 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[N-(6,7-dimethoxyquinazolin-4-yl)-S-methylsulfonimidoyl]phenyl]-3-phenylurea is sourced from PubChem (CID 170764440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).