7-(4-bromo-3-methylbenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-3-[4-(2-hydroxybutoxy)phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C31H34BrN5O4 — CID 170401861

About 7-(4-bromo-3-methylbenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-3-[4-(2-hydroxybutoxy)phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

7-(4-bromo-3-methylbenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-3-[4-(2-hydroxybutoxy)phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 170401861) has the molecular formula C31H34BrN5O4 and a molecular weight of 620.55 g/mol. Its IUPAC name is 7-(4-bromo-3-methylbenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-3-[4-(2-hydroxybutoxy)phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-(4-bromo-3-methylbenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-3-[4-(2-hydroxybutoxy)phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 170401861
• Molecular Formula: C31H34BrN5O4
• Molecular Weight: 620.55 g/mol
• Exact Mass: 619.18
• IUPAC Name: 7-(4-bromo-3-methylbenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-3-[4-(2-hydroxybutoxy)phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• SMILES: CCC(O)COc1ccc(-n2c(-n3nc(C)cc3C)nc3c(c2=O)CC(C)N(C(=O)c2ccc(Br)c(C)c2)C3)cc1
• InChI: InChI=1S/C31H34BrN5O4/c1-6-24(38)17-41-25-10-8-23(9-11-25)36-30(40)26-15-20(4)35(29(39)22-7-12-27(32)18(2)13-22)16-28(26)33-31(36)37-21(5)14-19(3)34-37/h7-14,20,24,38H,6,15-17H2,1-5H3
• InChIKey: QPMQHJFCCRTNIJ-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 102.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.55
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(4-bromo-3-methylbenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-3-[4-(2-hydroxybutoxy)phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 7-(4-bromo-3-methylbenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-3-[4-(2-hydroxybutoxy)phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 170401861) is 7-(4-bromo-3-methylbenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-3-[4-(2-hydroxybutoxy)phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 7-(4-bromo-3-methylbenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-3-[4-(2-hydroxybutoxy)phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 7-(4-bromo-3-methylbenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-3-[4-(2-hydroxybutoxy)phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is CCC(O)COc1ccc(-n2c(-n3nc(C)cc3C)nc3c(c2=O)CC(C)N(C(=O)c2ccc(Br)c(C)c2)C3)cc1.

What is the InChIKey of 7-(4-bromo-3-methylbenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-3-[4-(2-hydroxybutoxy)phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The InChIKey is QPMQHJFCCRTNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34BrN5O4/c1-6-24(38)17-41-25-10-8-23(9-11-25)36-30(40)26-15-20(4)35(29(39)22-7-12-27(32)18(2)13-22)16-28(26)33-31(36)37-21(5)14-19(3)34-37/h7-14,20,24,38H,6,15-17H2,1-5H3.

What are the key properties of 7-(4-bromo-3-methylbenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-3-[4-(2-hydroxybutoxy)phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

7-(4-bromo-3-methylbenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-3-[4-(2-hydroxybutoxy)phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 620.55 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-bromo-3-methylbenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-3-[4-(2-hydroxybutoxy)phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 170401861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).