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

C25H22F3N7O4S — CID 118514077

IUPAC1-[2-methyl-3-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCc1c(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cccc1Nc1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/C25H22F3N7O4S/c1-15-20(33-22-12-13-30-23(35-22)31-17-4-2-5-19(14-17)40(29,37)38)6-3-7-21(15)34-24(36)32-16-8-10-18(11-9-16)39-25(26,27)28/h2-14H,1H3,(H2,29,37,38)(H2,32,34,36)(H2,30,31,33,35)
InChIKeyDUGXKTJDUSOFOD-UHFFFAOYSA-N
MW573.56 g/mol
LogP5.46
Rot. Bonds8

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

1-[2-methyl-3-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 118514077) has the molecular formula C25H22F3N7O4S and a molecular weight of 573.56 g/mol. Its IUPAC name is 1-[2-methyl-3-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-methyl-3-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID118514077
Molecular FormulaC25H22F3N7O4S
Molecular Weight573.56 g/mol
Exact Mass573.14
IUPAC Name1-[2-methyl-3-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCc1c(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cccc1Nc1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/C25H22F3N7O4S/c1-15-20(33-22-12-13-30-23(35-22)31-17-4-2-5-19(14-17)40(29,37)38)6-3-7-21(15)34-24(36)32-16-8-10-18(11-9-16)39-25(26,27)28/h2-14H,1H3,(H2,29,37,38)(H2,32,34,36)(H2,30,31,33,35)
InChIKeyDUGXKTJDUSOFOD-UHFFFAOYSA-N
XLogP5.46
TPSA160.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.56
LogP ≤ 55.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-3-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-methyl-3-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 118514077) is 1-[2-methyl-3-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-methyl-3-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-methyl-3-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is Cc1c(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cccc1Nc1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1.
What is the InChIKey of 1-[2-methyl-3-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is DUGXKTJDUSOFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O4S/c1-15-20(33-22-12-13-30-23(35-22)31-17-4-2-5-19(14-17)40(29,37)38)6-3-7-21(15)34-24(36)32-16-8-10-18(11-9-16)39-25(26,27)28/h2-14H,1H3,(H2,29,37,38)(H2,32,34,36)(H2,30,31,33,35).
What are the key properties of 1-[2-methyl-3-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-methyl-3-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 573.56 g/mol, XLogP of 5.46, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-3-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 118514077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).