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

C24H23N7O3S — CID 5329822

IUPAC1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-phenylurea
SMILESCN(c1ccc(NC(=O)Nc2ccccc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/C24H23N7O3S/c1-31(20-12-10-18(11-13-20)29-24(32)28-17-6-3-2-4-7-17)22-14-15-26-23(30-22)27-19-8-5-9-21(16-19)35(25,33)34/h2-16H,1H3,(H2,25,33,34)(H,26,27,30)(H2,28,29,32)
InChIKeyHJEZSTRTPQMQRB-UHFFFAOYSA-N
MW489.56 g/mol
LogP4.28
Rot. Bonds7

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

1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-phenylurea (PubChem CID 5329822) has the molecular formula C24H23N7O3S and a molecular weight of 489.56 g/mol. Its IUPAC name is 1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-phenylurea
PubChem CID5329822
Molecular FormulaC24H23N7O3S
Molecular Weight489.56 g/mol
Exact Mass489.16
IUPAC Name1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-phenylurea
SMILESCN(c1ccc(NC(=O)Nc2ccccc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/C24H23N7O3S/c1-31(20-12-10-18(11-13-20)29-24(32)28-17-6-3-2-4-7-17)22-14-15-26-23(30-22)27-19-8-5-9-21(16-19)35(25,33)34/h2-16H,1H3,(H2,25,33,34)(H,26,27,30)(H2,28,29,32)
InChIKeyHJEZSTRTPQMQRB-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

Acetylsulfadiazine
CID 64952
N4-Acetylsulfamerazine
CID 67181
TG101209
CID 16722832
Gsk837149A
CID 57519517
Urea isostere 1
CID 5329816
Urea deriv. 19
CID 5329825
Urea deriv. 20
CID 5329826
6-Bromo-13-thia-2,4,8,12,19-pentaazatricyclo[12.3.1.1~3,7~]nonadeca-1(18),3(19),4,6,14,16-hexaene 13,13-dioxide
CID 9952008
4-((2-Amino-4-pyrimidinyl)amino)benzenesulfonamide
CID 31036
Urea isostere 15
CID 5329821
Urea deriv. 26
CID 5329832
2-Methyl-~{n}-[3-[[5-Methyl-2-[[4-(4-Methylpiperazin-1-Yl)phenyl]amino]pyrimidin-4-Yl]amino]phenyl]propane-2-Sulfonamide
CID 118889482

Frequently Asked Questions

What is the IUPAC name of 1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-phenylurea (CID 5329822) is 1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-phenylurea is CN(c1ccc(NC(=O)Nc2ccccc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1.
What is the InChIKey of 1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-phenylurea?
The InChIKey is HJEZSTRTPQMQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O3S/c1-31(20-12-10-18(11-13-20)29-24(32)28-17-6-3-2-4-7-17)22-14-15-26-23(30-22)27-19-8-5-9-21(16-19)35(25,33)34/h2-16H,1H3,(H2,25,33,34)(H,26,27,30)(H2,28,29,32).
What are the key properties of 1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-phenylurea?
1-[4-[methyl-[2-(3-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-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-phenylurea is sourced from PubChem (CID 5329822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).