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

C26H24F3N7O4S — CID 118514006

IUPAC1-methyl-1-[3-methyl-4-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCc1cc(N(C)C(=O)Nc2ccc(OC(F)(F)F)cc2)ccc1Nc1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/C26H24F3N7O4S/c1-16-14-19(36(2)25(37)33-17-6-9-20(10-7-17)40-26(27,28)29)8-11-22(16)34-23-12-13-31-24(35-23)32-18-4-3-5-21(15-18)41(30,38)39/h3-15H,1-2H3,(H,33,37)(H2,30,38,39)(H2,31,32,34,35)
InChIKeyCFIIYKLQDRCTGV-UHFFFAOYSA-N
MW587.58 g/mol
LogP5.49
Rot. Bonds8

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

1-methyl-1-[3-methyl-4-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 118514006) has the molecular formula C26H24F3N7O4S and a molecular weight of 587.58 g/mol. Its IUPAC name is 1-methyl-1-[3-methyl-4-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-methyl-1-[3-methyl-4-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID118514006
Molecular FormulaC26H24F3N7O4S
Molecular Weight587.58 g/mol
Exact Mass587.16
IUPAC Name1-methyl-1-[3-methyl-4-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCc1cc(N(C)C(=O)Nc2ccc(OC(F)(F)F)cc2)ccc1Nc1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/C26H24F3N7O4S/c1-16-14-19(36(2)25(37)33-17-6-9-20(10-7-17)40-26(27,28)29)8-11-22(16)34-23-12-13-31-24(35-23)32-18-4-3-5-21(15-18)41(30,38)39/h3-15H,1-2H3,(H,33,37)(H2,30,38,39)(H2,31,32,34,35)
InChIKeyCFIIYKLQDRCTGV-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-methyl-1-[3-methyl-4-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-methyl-1-[3-methyl-4-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 118514006) is 1-methyl-1-[3-methyl-4-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-methyl-1-[3-methyl-4-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-methyl-1-[3-methyl-4-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is Cc1cc(N(C)C(=O)Nc2ccc(OC(F)(F)F)cc2)ccc1Nc1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1.
What is the InChIKey of 1-methyl-1-[3-methyl-4-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is CFIIYKLQDRCTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O4S/c1-16-14-19(36(2)25(37)33-17-6-9-20(10-7-17)40-26(27,28)29)8-11-22(16)34-23-12-13-31-24(35-23)32-18-4-3-5-21(15-18)41(30,38)39/h3-15H,1-2H3,(H,33,37)(H2,30,38,39)(H2,31,32,34,35).
What are the key properties of 1-methyl-1-[3-methyl-4-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-methyl-1-[3-methyl-4-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[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-methyl-1-[3-methyl-4-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 118514006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).