4-(3,5-diiodo-4-methoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

C25H20I2N4O2 — CID 4656028

About 4-(3,5-diiodo-4-methoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

4-(3,5-diiodo-4-methoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (PubChem CID 4656028) has the molecular formula C25H20I2N4O2 and a molecular weight of 662.27 g/mol. Its IUPAC name is 4-(3,5-diiodo-4-methoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-(3,5-diiodo-4-methoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
• PubChem CID: 4656028
• Molecular Formula: C25H20I2N4O2
• Molecular Weight: 662.27 g/mol
• Exact Mass: 661.97
• IUPAC Name: 4-(3,5-diiodo-4-methoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
• SMILES: COc1c(I)cc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1I
• InChI: InChI=1S/C25H20I2N4O2/c1-14-21(24(32)29-16-8-4-3-5-9-16)22(15-12-17(26)23(33-2)18(27)13-15)31-20-11-7-6-10-19(20)30-25(31)28-14/h3-13,22H,1-2H3,(H,28,30)(H,29,32)
• InChIKey: OLGCCECSYGKPNA-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 68.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.27
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-diiodo-4-methoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?

The IUPAC name of 4-(3,5-diiodo-4-methoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (CID 4656028) is 4-(3,5-diiodo-4-methoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.

What is the SMILES notation for 4-(3,5-diiodo-4-methoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?

The canonical SMILES for 4-(3,5-diiodo-4-methoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is COc1c(I)cc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1I.

What is the InChIKey of 4-(3,5-diiodo-4-methoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?

The InChIKey is OLGCCECSYGKPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20I2N4O2/c1-14-21(24(32)29-16-8-4-3-5-9-16)22(15-12-17(26)23(33-2)18(27)13-15)31-20-11-7-6-10-19(20)30-25(31)28-14/h3-13,22H,1-2H3,(H,28,30)(H,29,32).

What are the key properties of 4-(3,5-diiodo-4-methoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?

4-(3,5-diiodo-4-methoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 662.27 g/mol, XLogP of 6.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-diiodo-4-methoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 4656028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).