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

C26H24F3N7O4S — CID 118514039

IUPAC1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[2-methyl-4-(trifluoromethoxy)phenyl]urea
SMILESCc1cc(OC(F)(F)F)ccc1NC(=O)Nc1ccc(N(C)c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)cc1
InChIInChI=1S/C26H24F3N7O4S/c1-16-14-20(40-26(27,28)29)10-11-22(16)34-25(37)33-17-6-8-19(9-7-17)36(2)23-12-13-31-24(35-23)32-18-4-3-5-21(15-18)41(30,38)39/h3-15H,1-2H3,(H2,30,38,39)(H,31,32,35)(H2,33,34,37)
InChIKeyPSOLLXVOAGNYBH-UHFFFAOYSA-N
MW587.58 g/mol
LogP5.49
Rot. Bonds8

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

1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[2-methyl-4-(trifluoromethoxy)phenyl]urea (PubChem CID 118514039) has the molecular formula C26H24F3N7O4S and a molecular weight of 587.58 g/mol. Its IUPAC name is 1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[2-methyl-4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[2-methyl-4-(trifluoromethoxy)phenyl]urea
PubChem CID118514039
Molecular FormulaC26H24F3N7O4S
Molecular Weight587.58 g/mol
Exact Mass587.16
IUPAC Name1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[2-methyl-4-(trifluoromethoxy)phenyl]urea
SMILESCc1cc(OC(F)(F)F)ccc1NC(=O)Nc1ccc(N(C)c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)cc1
InChIInChI=1S/C26H24F3N7O4S/c1-16-14-20(40-26(27,28)29)10-11-22(16)34-25(37)33-17-6-8-19(9-7-17)36(2)23-12-13-31-24(35-23)32-18-4-3-5-21(15-18)41(30,38)39/h3-15H,1-2H3,(H2,30,38,39)(H,31,32,35)(H2,33,34,37)
InChIKeyPSOLLXVOAGNYBH-UHFFFAOYSA-N
XLogP5.49
TPSA151.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.58
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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-[2-methyl-4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[2-methyl-4-(trifluoromethoxy)phenyl]urea (CID 118514039) is 1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[2-methyl-4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[2-methyl-4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[2-methyl-4-(trifluoromethoxy)phenyl]urea is Cc1cc(OC(F)(F)F)ccc1NC(=O)Nc1ccc(N(C)c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)cc1.
What is the InChIKey of 1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[2-methyl-4-(trifluoromethoxy)phenyl]urea?
The InChIKey is PSOLLXVOAGNYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O4S/c1-16-14-20(40-26(27,28)29)10-11-22(16)34-25(37)33-17-6-8-19(9-7-17)36(2)23-12-13-31-24(35-23)32-18-4-3-5-21(15-18)41(30,38)39/h3-15H,1-2H3,(H2,30,38,39)(H,31,32,35)(H2,33,34,37).
What are the key properties of 1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[2-methyl-4-(trifluoromethoxy)phenyl]urea?
1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[2-methyl-4-(trifluoromethoxy)phenyl]urea has a molecular weight of 587.58 g/mol, XLogP of 5.49, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[2-methyl-4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 118514039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).