(4R)-4-(2-chloro-5-nitrophenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

C24H17ClFN5O3 — CID 92707173

About (4R)-4-(2-chloro-5-nitrophenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

(4R)-4-(2-chloro-5-nitrophenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (PubChem CID 92707173) has the molecular formula C24H17ClFN5O3 and a molecular weight of 477.88 g/mol. Its IUPAC name is (4R)-4-(2-chloro-5-nitrophenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-(2-chloro-5-nitrophenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
• PubChem CID: 92707173
• Molecular Formula: C24H17ClFN5O3
• Molecular Weight: 477.88 g/mol
• Exact Mass: 477.10
• IUPAC Name: (4R)-4-(2-chloro-5-nitrophenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cc([N+](=O)[O-])ccc2Cl)n2c(nc3ccccc32)N1
• InChI: InChI=1S/C24H17ClFN5O3/c1-13-21(23(32)28-15-8-6-14(26)7-9-15)22(17-12-16(31(33)34)10-11-18(17)25)30-20-5-3-2-4-19(20)29-24(30)27-13/h2-12,22H,1H3,(H,27,29)(H,28,32)/t22-/m0/s1
• InChIKey: AGSDRFYPEDUQOA-QFIPXVFZSA-N
• XLogP: 5.66
• TPSA: 102.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.88
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-4-(2-chloro-5-nitrophenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?

The IUPAC name of (4R)-4-(2-chloro-5-nitrophenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (CID 92707173) is (4R)-4-(2-chloro-5-nitrophenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.

What is the SMILES notation for (4R)-4-(2-chloro-5-nitrophenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?

The canonical SMILES for (4R)-4-(2-chloro-5-nitrophenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cc([N+](=O)[O-])ccc2Cl)n2c(nc3ccccc32)N1.

What is the InChIKey of (4R)-4-(2-chloro-5-nitrophenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?

The InChIKey is AGSDRFYPEDUQOA-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H17ClFN5O3/c1-13-21(23(32)28-15-8-6-14(26)7-9-15)22(17-12-16(31(33)34)10-11-18(17)25)30-20-5-3-2-4-19(20)29-24(30)27-13/h2-12,22H,1H3,(H,27,29)(H,28,32)/t22-/m0/s1.

What are the key properties of (4R)-4-(2-chloro-5-nitrophenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?

(4R)-4-(2-chloro-5-nitrophenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 477.88 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-(2-chloro-5-nitrophenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 92707173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).