[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-phenylphenyl] carbamate

C24H22N6O4S — CID 118514070

IUPAC[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-phenylphenyl] carbamate
SMILESCN(c1ccc(OC(N)=O)c(-c2ccccc2)c1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/C24H22N6O4S/c1-30(18-10-11-21(34-23(25)31)20(15-18)16-6-3-2-4-7-16)22-12-13-27-24(29-22)28-17-8-5-9-19(14-17)35(26,32)33/h2-15H,1H3,(H2,25,31)(H2,26,32,33)(H,27,28,29)
InChIKeyOPVASVQDKBIGRI-UHFFFAOYSA-N
MW490.55 g/mol
LogP3.76
Rot. Bonds7

About [4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-phenylphenyl] carbamate

[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-phenylphenyl] carbamate (PubChem CID 118514070) has the molecular formula C24H22N6O4S and a molecular weight of 490.55 g/mol. Its IUPAC name is [4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-phenylphenyl] carbamate.

Molecular Properties

Compound Name[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-phenylphenyl] carbamate
PubChem CID118514070
Molecular FormulaC24H22N6O4S
Molecular Weight490.55 g/mol
Exact Mass490.14
IUPAC Name[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-phenylphenyl] carbamate
SMILESCN(c1ccc(OC(N)=O)c(-c2ccccc2)c1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/C24H22N6O4S/c1-30(18-10-11-21(34-23(25)31)20(15-18)16-6-3-2-4-7-16)22-12-13-27-24(29-22)28-17-8-5-9-19(14-17)35(26,32)33/h2-15H,1H3,(H2,25,31)(H2,26,32,33)(H,27,28,29)
InChIKeyOPVASVQDKBIGRI-UHFFFAOYSA-N
XLogP3.76
TPSA153.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[[2-[3-(dimethylcarbamoyl)-4-methylanilino]pyrimidin-4-yl]-methylamino]-2-phenylphenyl] carbamate
CID 122456560
3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 10312544
3-[[4-[[2-[(4-chlorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 10289915
1-[4-[methyl-[2-(2-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-phenylurea
CID 129077091
[3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanium
CID 144959182
3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 14347156
1-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)urea
CID 134296115
1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 10289716
3-[[4-(5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-2-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 164606237
1-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]-3-phenylurea
CID 118514034
4-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 160740870
3-[[4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 10270685

Frequently Asked Questions

What is the IUPAC name of [4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-phenylphenyl] carbamate?
The IUPAC name of [4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-phenylphenyl] carbamate (CID 118514070) is [4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-phenylphenyl] carbamate.
What is the SMILES notation for [4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-phenylphenyl] carbamate?
The canonical SMILES for [4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-phenylphenyl] carbamate is CN(c1ccc(OC(N)=O)c(-c2ccccc2)c1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1.
What is the InChIKey of [4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-phenylphenyl] carbamate?
The InChIKey is OPVASVQDKBIGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O4S/c1-30(18-10-11-21(34-23(25)31)20(15-18)16-6-3-2-4-7-16)22-12-13-27-24(29-22)28-17-8-5-9-19(14-17)35(26,32)33/h2-15H,1H3,(H2,25,31)(H2,26,32,33)(H,27,28,29).
What are the key properties of [4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-phenylphenyl] carbamate?
[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-phenylphenyl] carbamate has a molecular weight of 490.55 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-phenylphenyl] carbamate is sourced from PubChem (CID 118514070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).