1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea

C26H22ClF3N6O — CID 122297610

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea (PubChem CID 122297610) has the molecular formula C26H22ClF3N6O and a molecular weight of 526.95 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
• PubChem CID: 122297610
• Molecular Formula: C26H22ClF3N6O
• Molecular Weight: 526.95 g/mol
• Exact Mass: 526.15
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
• SMILES: Cc1ccc(Nc2cc(Nc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)nc(C)n2)cc1
• InChI: InChI=1S/C26H22ClF3N6O/c1-15-3-5-17(6-4-15)33-23-14-24(32-16(2)31-23)34-18-7-9-19(10-8-18)35-25(37)36-20-11-12-22(27)21(13-20)26(28,29)30/h3-14H,1-2H3,(H2,35,36,37)(H2,31,32,33,34)
• InChIKey: HUPYSQMLCNLIIL-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 90.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.95
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea (CID 122297610) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea is Cc1ccc(Nc2cc(Nc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)nc(C)n2)cc1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea?

The InChIKey is HUPYSQMLCNLIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N6O/c1-15-3-5-17(6-4-15)33-23-14-24(32-16(2)31-23)34-18-7-9-19(10-8-18)35-25(37)36-20-11-12-22(27)21(13-20)26(28,29)30/h3-14H,1-2H3,(H2,35,36,37)(H2,31,32,33,34).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 526.95 g/mol, XLogP of 7.90, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 122297610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).