1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2-propan-2-ylphenyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one

C27H25F3N6O — CID 165406164

About 1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2-propan-2-ylphenyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one

1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2-propan-2-ylphenyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one (PubChem CID 165406164) has the molecular formula C27H25F3N6O and a molecular weight of 506.53 g/mol. Its IUPAC name is 1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2-propan-2-ylphenyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2-propan-2-ylphenyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 165406164
• Molecular Formula: C27H25F3N6O
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.20
• IUPAC Name: 1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2-propan-2-ylphenyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one
• SMILES: CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)NC2
• InChI: InChI=1S/C27H25F3N6O/c1-16(2)20-6-4-5-7-21(20)23-31-12-19-13-32-26(37)36(25(19)34-23)14-17-8-10-18(11-9-17)24-33-22(15-35(24)3)27(28,29)30/h4-12,15-16H,13-14H2,1-3H3,(H,32,37)
• InChIKey: ODLFLUWJTQUYSA-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2-propan-2-ylphenyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2-propan-2-ylphenyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one (CID 165406164) is 1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2-propan-2-ylphenyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2-propan-2-ylphenyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2-propan-2-ylphenyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one is CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)NC2.

What is the InChIKey of 1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2-propan-2-ylphenyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is ODLFLUWJTQUYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O/c1-16(2)20-6-4-5-7-21(20)23-31-12-19-13-32-26(37)36(25(19)34-23)14-17-8-10-18(11-9-17)24-33-22(15-35(24)3)27(28,29)30/h4-12,15-16H,13-14H2,1-3H3,(H,32,37).

What are the key properties of 1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2-propan-2-ylphenyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one?

1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2-propan-2-ylphenyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 506.53 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2-propan-2-ylphenyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 165406164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).