(4R)-N-(4-ethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

C26H23N5O4 — CID 92707260

About (4R)-N-(4-ethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

(4R)-N-(4-ethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (PubChem CID 92707260) has the molecular formula C26H23N5O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is (4R)-N-(4-ethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

• Compound Name: (4R)-N-(4-ethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
• PubChem CID: 92707260
• Molecular Formula: C26H23N5O4
• Molecular Weight: 469.50 g/mol
• Exact Mass: 469.18
• IUPAC Name: (4R)-N-(4-ethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
• SMILES: CCOc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C26H23N5O4/c1-3-35-20-14-10-18(11-15-20)28-25(32)23-16(2)27-26-29-21-6-4-5-7-22(21)30(26)24(23)17-8-12-19(13-9-17)31(33)34/h4-15,24H,3H2,1-2H3,(H,27,29)(H,28,32)/t24-/m1/s1
• InChIKey: JHLRPPKJNRYALT-XMMPIXPASA-N
• XLogP: 5.27
• TPSA: 111.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.50
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(4-ethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?

The IUPAC name of (4R)-N-(4-ethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (CID 92707260) is (4R)-N-(4-ethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.

What is the SMILES notation for (4R)-N-(4-ethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?

The canonical SMILES for (4R)-N-(4-ethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is CCOc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of (4R)-N-(4-ethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?

The InChIKey is JHLRPPKJNRYALT-XMMPIXPASA-N. The full InChI is InChI=1S/C26H23N5O4/c1-3-35-20-14-10-18(11-15-20)28-25(32)23-16(2)27-26-29-21-6-4-5-7-22(21)30(26)24(23)17-8-12-19(13-9-17)31(33)34/h4-15,24H,3H2,1-2H3,(H,27,29)(H,28,32)/t24-/m1/s1.

What are the key properties of (4R)-N-(4-ethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?

(4R)-N-(4-ethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 469.50 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-(4-ethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 92707260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).