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

C24H23N7O3S — CID 129077091

IUPAC1-[4-[methyl-[2-(2-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-phenylurea
SMILESCN(c1ccc(NC(=O)Nc2ccccc2)cc1)c1ccnc(Nc2ccccc2S(N)(=O)=O)n1
InChIInChI=1S/C24H23N7O3S/c1-31(19-13-11-18(12-14-19)28-24(32)27-17-7-3-2-4-8-17)22-15-16-26-23(30-22)29-20-9-5-6-10-21(20)35(25,33)34/h2-16H,1H3,(H2,25,33,34)(H,26,29,30)(H2,27,28,32)
InChIKeyCRZNZICBYQMNGB-UHFFFAOYSA-N
MW489.56 g/mol
LogP4.28
Rot. Bonds7

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

1-[4-[methyl-[2-(2-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-phenylurea (PubChem CID 129077091) has the molecular formula C24H23N7O3S and a molecular weight of 489.56 g/mol. Its IUPAC name is 1-[4-[methyl-[2-(2-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[methyl-[2-(2-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-phenylurea
PubChem CID129077091
Molecular FormulaC24H23N7O3S
Molecular Weight489.56 g/mol
Exact Mass489.16
IUPAC Name1-[4-[methyl-[2-(2-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-phenylurea
SMILESCN(c1ccc(NC(=O)Nc2ccccc2)cc1)c1ccnc(Nc2ccccc2S(N)(=O)=O)n1
InChIInChI=1S/C24H23N7O3S/c1-31(19-13-11-18(12-14-19)28-24(32)27-17-7-3-2-4-8-17)22-15-16-26-23(30-22)29-20-9-5-6-10-21(20)35(25,33)34/h2-16H,1H3,(H2,25,33,34)(H,26,29,30)(H2,27,28,32)
InChIKeyCRZNZICBYQMNGB-UHFFFAOYSA-N
XLogP4.28
TPSA142.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-[4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112902066
methyl 4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112902069
4-N-(4-aminophenyl)-4-N-methyl-2-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 123582073
2-N-(2-ethylphenyl)-4-N-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112902024
4-N-methyl-4-N-phenyl-2-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112902028
1,1-diphenyl-3-(2-sulfamoylphenyl)urea
CID 3622343
[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-phenylphenyl] carbamate
CID 118514070
2-methyl-5-[[4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 10202534
1-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]-3-phenylurea
CID 118514034
2-N-(3,4-dimethylphenyl)-4-N-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112902020

Frequently Asked Questions

What is the IUPAC name of 1-[4-[methyl-[2-(2-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[methyl-[2-(2-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-phenylurea (CID 129077091) is 1-[4-[methyl-[2-(2-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[methyl-[2-(2-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[methyl-[2-(2-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-phenylurea is CN(c1ccc(NC(=O)Nc2ccccc2)cc1)c1ccnc(Nc2ccccc2S(N)(=O)=O)n1.
What is the InChIKey of 1-[4-[methyl-[2-(2-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-phenylurea?
The InChIKey is CRZNZICBYQMNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O3S/c1-31(19-13-11-18(12-14-19)28-24(32)27-17-7-3-2-4-8-17)22-15-16-26-23(30-22)29-20-9-5-6-10-21(20)35(25,33)34/h2-16H,1H3,(H2,25,33,34)(H,26,29,30)(H2,27,28,32).
What are the key properties of 1-[4-[methyl-[2-(2-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-phenylurea?
1-[4-[methyl-[2-(2-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-phenylurea has a molecular weight of 489.56 g/mol, XLogP of 4.28, 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-(2-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-phenylurea is sourced from PubChem (CID 129077091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).