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

C25H22F3N7O3S — CID 10152985

IUPAC1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCN(c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/C25H22F3N7O3S/c1-35(22-13-14-30-23(34-22)31-19-3-2-4-21(15-19)39(29,37)38)20-11-9-18(10-12-20)33-24(36)32-17-7-5-16(6-8-17)25(26,27)28/h2-15H,1H3,(H2,29,37,38)(H,30,31,34)(H2,32,33,36)
InChIKeyWWOTVVREYCGACQ-UHFFFAOYSA-N
MW557.56 g/mol
LogP5.30
Rot. Bonds7

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

1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 10152985) has the molecular formula C25H22F3N7O3S and a molecular weight of 557.56 g/mol. Its IUPAC name is 1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID10152985
Molecular FormulaC25H22F3N7O3S
Molecular Weight557.56 g/mol
Exact Mass557.15
IUPAC Name1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCN(c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/C25H22F3N7O3S/c1-35(22-13-14-30-23(34-22)31-19-3-2-4-21(15-19)39(29,37)38)20-11-9-18(10-12-20)33-24(36)32-17-7-5-16(6-8-17)25(26,27)28/h2-15H,1H3,(H2,29,37,38)(H,30,31,34)(H2,32,33,36)
InChIKeyWWOTVVREYCGACQ-UHFFFAOYSA-N
XLogP5.30
TPSA142.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.56
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 10152985) is 1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is CN(c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)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-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is WWOTVVREYCGACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O3S/c1-35(22-13-14-30-23(34-22)31-19-3-2-4-21(15-19)39(29,37)38)20-11-9-18(10-12-20)33-24(36)32-17-7-5-16(6-8-17)25(26,27)28/h2-15H,1H3,(H2,29,37,38)(H,30,31,34)(H2,32,33,36).
What are the key properties of 1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 557.56 g/mol, XLogP of 5.30, 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-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 10152985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).