7-(3,4-dichlorobenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C28H25Cl2N7O2 — CID 170401182

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

7-(3,4-dichlorobenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 170401182) has the molecular formula C28H25Cl2N7O2 and a molecular weight of 562.46 g/mol. Its IUPAC name is 7-(3,4-dichlorobenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-(3,4-dichlorobenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 170401182
• Molecular Formula: C28H25Cl2N7O2
• Molecular Weight: 562.46 g/mol
• Exact Mass: 561.14
• IUPAC Name: 7-(3,4-dichlorobenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• SMILES: Cc1cc(C)n(-c2nc3c(c(=O)n2-c2ccc4c(c2)ncn4C)CC(C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)n1
• InChI: InChI=1S/C28H25Cl2N7O2/c1-15-9-17(3)37(33-15)28-32-24-13-35(26(38)18-5-7-21(29)22(30)11-18)16(2)10-20(24)27(39)36(28)19-6-8-25-23(12-19)31-14-34(25)4/h5-9,11-12,14,16H,10,13H2,1-4H3
• InChIKey: WCNYOJSYXUKQJQ-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 90.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.46
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-(3,4-dichlorobenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 170401182) is 7-(3,4-dichlorobenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

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

The canonical SMILES for 7-(3,4-dichlorobenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is Cc1cc(C)n(-c2nc3c(c(=O)n2-c2ccc4c(c2)ncn4C)CC(C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)n1.

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

The InChIKey is WCNYOJSYXUKQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N7O2/c1-15-9-17(3)37(33-15)28-32-24-13-35(26(38)18-5-7-21(29)22(30)11-18)16(2)10-20(24)27(39)36(28)19-6-8-25-23(12-19)31-14-34(25)4/h5-9,11-12,14,16H,10,13H2,1-4H3.

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

7-(3,4-dichlorobenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 562.46 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,4-dichlorobenzoyl)-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 170401182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).