1-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C20H16Cl2F3N5O — CID 70673707

About 1-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 70673707) has the molecular formula C20H16Cl2F3N5O and a molecular weight of 470.28 g/mol. Its IUPAC name is 1-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 70673707
• Molecular Formula: C20H16Cl2F3N5O
• Molecular Weight: 470.28 g/mol
• Exact Mass: 469.07
• IUPAC Name: 1-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
• SMILES: Cc1nc(Cl)cc(Nc2ccc(C)c(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)n1
• InChI: InChI=1S/C20H16Cl2F3N5O/c1-10-3-4-13(28-18-9-17(22)26-11(2)27-18)8-16(10)30-19(31)29-12-5-6-15(21)14(7-12)20(23,24)25/h3-9H,1-2H3,(H,26,27,28)(H2,29,30,31)
• InChIKey: RJXCZWKAXNIPOZ-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 78.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.28
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 70673707) is 1-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is Cc1nc(Cl)cc(Nc2ccc(C)c(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)n1.

What is the InChIKey of 1-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?

The InChIKey is RJXCZWKAXNIPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3N5O/c1-10-3-4-13(28-18-9-17(22)26-11(2)27-18)8-16(10)30-19(31)29-12-5-6-15(21)14(7-12)20(23,24)25/h3-9H,1-2H3,(H,26,27,28)(H2,29,30,31).

What are the key properties of 1-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?

1-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 470.28 g/mol, XLogP of 6.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 70673707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).