3-(4-acetylphenyl)-7-(4-bromo-3-chlorobenzoyl)-6-methyl-2-[2-(trifluoromethyl)cyclopropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C27H22BrClF3N3O3 — CID 165023677

About 3-(4-acetylphenyl)-7-(4-bromo-3-chlorobenzoyl)-6-methyl-2-[2-(trifluoromethyl)cyclopropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

3-(4-acetylphenyl)-7-(4-bromo-3-chlorobenzoyl)-6-methyl-2-[2-(trifluoromethyl)cyclopropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 165023677) has the molecular formula C27H22BrClF3N3O3 and a molecular weight of 608.84 g/mol. Its IUPAC name is 3-(4-acetylphenyl)-7-(4-bromo-3-chlorobenzoyl)-6-methyl-2-[2-(trifluoromethyl)cyclopropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-(4-acetylphenyl)-7-(4-bromo-3-chlorobenzoyl)-6-methyl-2-[2-(trifluoromethyl)cyclopropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 165023677
• Molecular Formula: C27H22BrClF3N3O3
• Molecular Weight: 608.84 g/mol
• Exact Mass: 607.05
• IUPAC Name: 3-(4-acetylphenyl)-7-(4-bromo-3-chlorobenzoyl)-6-methyl-2-[2-(trifluoromethyl)cyclopropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• SMILES: CC(=O)c1ccc(-n2c(C3CC3C(F)(F)F)nc3c(c2=O)CC(C)N(C(=O)c2ccc(Br)c(Cl)c2)C3)cc1
• InChI: InChI=1S/C27H22BrClF3N3O3/c1-13-9-19-23(12-34(13)25(37)16-5-8-21(28)22(29)10-16)33-24(18-11-20(18)27(30,31)32)35(26(19)38)17-6-3-15(4-7-17)14(2)36/h3-8,10,13,18,20H,9,11-12H2,1-2H3
• InChIKey: YBJAATZOLVRVAG-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 72.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.84
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylphenyl)-7-(4-bromo-3-chlorobenzoyl)-6-methyl-2-[2-(trifluoromethyl)cyclopropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 3-(4-acetylphenyl)-7-(4-bromo-3-chlorobenzoyl)-6-methyl-2-[2-(trifluoromethyl)cyclopropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 165023677) is 3-(4-acetylphenyl)-7-(4-bromo-3-chlorobenzoyl)-6-methyl-2-[2-(trifluoromethyl)cyclopropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 3-(4-acetylphenyl)-7-(4-bromo-3-chlorobenzoyl)-6-methyl-2-[2-(trifluoromethyl)cyclopropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 3-(4-acetylphenyl)-7-(4-bromo-3-chlorobenzoyl)-6-methyl-2-[2-(trifluoromethyl)cyclopropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is CC(=O)c1ccc(-n2c(C3CC3C(F)(F)F)nc3c(c2=O)CC(C)N(C(=O)c2ccc(Br)c(Cl)c2)C3)cc1.

What is the InChIKey of 3-(4-acetylphenyl)-7-(4-bromo-3-chlorobenzoyl)-6-methyl-2-[2-(trifluoromethyl)cyclopropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The InChIKey is YBJAATZOLVRVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrClF3N3O3/c1-13-9-19-23(12-34(13)25(37)16-5-8-21(28)22(29)10-16)33-24(18-11-20(18)27(30,31)32)35(26(19)38)17-6-3-15(4-7-17)14(2)36/h3-8,10,13,18,20H,9,11-12H2,1-2H3.

What are the key properties of 3-(4-acetylphenyl)-7-(4-bromo-3-chlorobenzoyl)-6-methyl-2-[2-(trifluoromethyl)cyclopropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

3-(4-acetylphenyl)-7-(4-bromo-3-chlorobenzoyl)-6-methyl-2-[2-(trifluoromethyl)cyclopropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 608.84 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-acetylphenyl)-7-(4-bromo-3-chlorobenzoyl)-6-methyl-2-[2-(trifluoromethyl)cyclopropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 165023677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).