6-(4-cyanophenyl)-4-methyl-N-[(2-methylphenyl)methyl]-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide

C28H23F3N4O2 — CID 162551559

About 6-(4-cyanophenyl)-4-methyl-N-[(2-methylphenyl)methyl]-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide

6-(4-cyanophenyl)-4-methyl-N-[(2-methylphenyl)methyl]-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 162551559) has the molecular formula C28H23F3N4O2 and a molecular weight of 504.51 g/mol. Its IUPAC name is 6-(4-cyanophenyl)-4-methyl-N-[(2-methylphenyl)methyl]-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 6-(4-cyanophenyl)-4-methyl-N-[(2-methylphenyl)methyl]-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide
• PubChem CID: 162551559
• Molecular Formula: C28H23F3N4O2
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.18
• IUPAC Name: 6-(4-cyanophenyl)-4-methyl-N-[(2-methylphenyl)methyl]-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide
• SMILES: CC1=C(C(=O)NCc2ccccc2C)C(c2ccc(C#N)cc2)NC(=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H23F3N4O2/c1-17-6-3-4-7-21(17)16-33-26(36)24-18(2)35(23-9-5-8-22(14-23)28(29,30)31)27(37)34-25(24)20-12-10-19(15-32)11-13-20/h3-14,25H,16H2,1-2H3,(H,33,36)(H,34,37)
• InChIKey: DXWPLNYNFMEHJF-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 85.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.51
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyanophenyl)-4-methyl-N-[(2-methylphenyl)methyl]-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide?

The IUPAC name of 6-(4-cyanophenyl)-4-methyl-N-[(2-methylphenyl)methyl]-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide (CID 162551559) is 6-(4-cyanophenyl)-4-methyl-N-[(2-methylphenyl)methyl]-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide.

What is the SMILES notation for 6-(4-cyanophenyl)-4-methyl-N-[(2-methylphenyl)methyl]-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide?

The canonical SMILES for 6-(4-cyanophenyl)-4-methyl-N-[(2-methylphenyl)methyl]-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)NCc2ccccc2C)C(c2ccc(C#N)cc2)NC(=O)N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of 6-(4-cyanophenyl)-4-methyl-N-[(2-methylphenyl)methyl]-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide?

The InChIKey is DXWPLNYNFMEHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O2/c1-17-6-3-4-7-21(17)16-33-26(36)24-18(2)35(23-9-5-8-22(14-23)28(29,30)31)27(37)34-25(24)20-12-10-19(15-32)11-13-20/h3-14,25H,16H2,1-2H3,(H,33,36)(H,34,37).

What are the key properties of 6-(4-cyanophenyl)-4-methyl-N-[(2-methylphenyl)methyl]-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide?

6-(4-cyanophenyl)-4-methyl-N-[(2-methylphenyl)methyl]-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 504.51 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-cyanophenyl)-4-methyl-N-[(2-methylphenyl)methyl]-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 162551559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).