N-[1-[5-(benzimidazol-1-yl)-4-(2,4-dichlorophenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine

C24H17Cl2N7O2 — CID 173279091

About N-[1-[5-(benzimidazol-1-yl)-4-(2,4-dichlorophenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine

N-[1-[5-(benzimidazol-1-yl)-4-(2,4-dichlorophenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine (PubChem CID 173279091) has the molecular formula C24H17Cl2N7O2 and a molecular weight of 506.35 g/mol. Its IUPAC name is N-[1-[5-(benzimidazol-1-yl)-4-(2,4-dichlorophenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine.

Molecular Properties

• Compound Name: N-[1-[5-(benzimidazol-1-yl)-4-(2,4-dichlorophenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine
• PubChem CID: 173279091
• Molecular Formula: C24H17Cl2N7O2
• Molecular Weight: 506.35 g/mol
• Exact Mass: 505.08
• IUPAC Name: N-[1-[5-(benzimidazol-1-yl)-4-(2,4-dichlorophenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine
• SMILES: CC(Nc1ccc([N+](=O)[O-])cn1)c1ncc(-n2cnc3ccccc32)c(-c2ccc(Cl)cc2Cl)n1
• InChI: InChI=1S/C24H17Cl2N7O2/c1-14(30-22-9-7-16(11-27-22)33(34)35)24-28-12-21(32-13-29-19-4-2-3-5-20(19)32)23(31-24)17-8-6-15(25)10-18(17)26/h2-14H,1H3,(H,27,30)
• InChIKey: MGUOLTRIPVZLSQ-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 111.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.35
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 N-[1-[5-(benzimidazol-1-yl)-4-(2,4-dichlorophenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine?

The IUPAC name of N-[1-[5-(benzimidazol-1-yl)-4-(2,4-dichlorophenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine (CID 173279091) is N-[1-[5-(benzimidazol-1-yl)-4-(2,4-dichlorophenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine.

What is the SMILES notation for N-[1-[5-(benzimidazol-1-yl)-4-(2,4-dichlorophenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine?

The canonical SMILES for N-[1-[5-(benzimidazol-1-yl)-4-(2,4-dichlorophenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine is CC(Nc1ccc([N+](=O)[O-])cn1)c1ncc(-n2cnc3ccccc32)c(-c2ccc(Cl)cc2Cl)n1.

What is the InChIKey of N-[1-[5-(benzimidazol-1-yl)-4-(2,4-dichlorophenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine?

The InChIKey is MGUOLTRIPVZLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2N7O2/c1-14(30-22-9-7-16(11-27-22)33(34)35)24-28-12-21(32-13-29-19-4-2-3-5-20(19)32)23(31-24)17-8-6-15(25)10-18(17)26/h2-14H,1H3,(H,27,30).

What are the key properties of N-[1-[5-(benzimidazol-1-yl)-4-(2,4-dichlorophenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine?

N-[1-[5-(benzimidazol-1-yl)-4-(2,4-dichlorophenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine has a molecular weight of 506.35 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-(benzimidazol-1-yl)-4-(2,4-dichlorophenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 173279091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).