5-[4-(6-benzo[a]anthracen-7-yl-5-methyl-2-phenyl-4,5-dihydropyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one

C44H34N4O — CID 167485293

About 5-[4-(6-benzo[a]anthracen-7-yl-5-methyl-2-phenyl-4,5-dihydropyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one

5-[4-(6-benzo[a]anthracen-7-yl-5-methyl-2-phenyl-4,5-dihydropyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 167485293) has the molecular formula C44H34N4O and a molecular weight of 634.78 g/mol. Its IUPAC name is 5-[4-(6-benzo[a]anthracen-7-yl-5-methyl-2-phenyl-4,5-dihydropyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

• Compound Name: 5-[4-(6-benzo[a]anthracen-7-yl-5-methyl-2-phenyl-4,5-dihydropyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one
• PubChem CID: 167485293
• Molecular Formula: C44H34N4O
• Molecular Weight: 634.78 g/mol
• Exact Mass: 634.27
• IUPAC Name: 5-[4-(6-benzo[a]anthracen-7-yl-5-methyl-2-phenyl-4,5-dihydropyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one
• SMILES: CC1C(c2c3ccccc3cc3c2ccc2ccccc23)=NC(c2ccccc2)=NC1c1ccc(-c2ccc3c(c2)n(C)c(=O)n3C)cc1
• InChI: InChI=1S/C44H34N4O/c1-27-41(30-19-17-28(18-20-30)32-22-24-38-39(26-32)48(3)44(49)47(38)2)45-43(31-12-5-4-6-13-31)46-42(27)40-35-16-10-8-14-33(35)25-37-34-15-9-7-11-29(34)21-23-36(37)40/h4-27,41H,1-3H3
• InChIKey: ZQWWXAZVWUPHCX-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 51.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.78
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(6-benzo[a]anthracen-7-yl-5-methyl-2-phenyl-4,5-dihydropyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one?

The IUPAC name of 5-[4-(6-benzo[a]anthracen-7-yl-5-methyl-2-phenyl-4,5-dihydropyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one (CID 167485293) is 5-[4-(6-benzo[a]anthracen-7-yl-5-methyl-2-phenyl-4,5-dihydropyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one.

What is the SMILES notation for 5-[4-(6-benzo[a]anthracen-7-yl-5-methyl-2-phenyl-4,5-dihydropyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one?

The canonical SMILES for 5-[4-(6-benzo[a]anthracen-7-yl-5-methyl-2-phenyl-4,5-dihydropyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one is CC1C(c2c3ccccc3cc3c2ccc2ccccc23)=NC(c2ccccc2)=NC1c1ccc(-c2ccc3c(c2)n(C)c(=O)n3C)cc1.

What is the InChIKey of 5-[4-(6-benzo[a]anthracen-7-yl-5-methyl-2-phenyl-4,5-dihydropyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one?

The InChIKey is ZQWWXAZVWUPHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N4O/c1-27-41(30-19-17-28(18-20-30)32-22-24-38-39(26-32)48(3)44(49)47(38)2)45-43(31-12-5-4-6-13-31)46-42(27)40-35-16-10-8-14-33(35)25-37-34-15-9-7-11-29(34)21-23-36(37)40/h4-27,41H,1-3H3.

What are the key properties of 5-[4-(6-benzo[a]anthracen-7-yl-5-methyl-2-phenyl-4,5-dihydropyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one?

5-[4-(6-benzo[a]anthracen-7-yl-5-methyl-2-phenyl-4,5-dihydropyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 634.78 g/mol, XLogP of 9.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(6-benzo[a]anthracen-7-yl-5-methyl-2-phenyl-4,5-dihydropyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 167485293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).