N'-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)-N'-(2-pyridin-2-ylethyl)ethane-1,2-diamine

C27H23Cl2N9O2 — CID 142649362

About N'-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)-N'-(2-pyridin-2-ylethyl)ethane-1,2-diamine

N'-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)-N'-(2-pyridin-2-ylethyl)ethane-1,2-diamine (PubChem CID 142649362) has the molecular formula C27H23Cl2N9O2 and a molecular weight of 576.45 g/mol. Its IUPAC name is N'-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)-N'-(2-pyridin-2-ylethyl)ethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)-N'-(2-pyridin-2-ylethyl)ethane-1,2-diamine
• PubChem CID: 142649362
• Molecular Formula: C27H23Cl2N9O2
• Molecular Weight: 576.45 g/mol
• Exact Mass: 575.14
• IUPAC Name: N'-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)-N'-(2-pyridin-2-ylethyl)ethane-1,2-diamine
• SMILES: O=[N+]([O-])c1ccc(NCCN(CCc2ccccn2)c2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)nc1
• InChI: InChI=1S/C27H23Cl2N9O2/c28-18-4-6-21(23(29)15-18)25-22(26-32-10-11-33-26)17-35-27(36-25)37(13-8-19-3-1-2-9-30-19)14-12-31-24-7-5-20(16-34-24)38(39)40/h1-7,9-11,15-17H,8,12-14H2,(H,31,34)(H,32,33)
• InChIKey: WZQCMNDUGJVDKA-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 138.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.45
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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'-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)-N'-(2-pyridin-2-ylethyl)ethane-1,2-diamine?

The IUPAC name of N'-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)-N'-(2-pyridin-2-ylethyl)ethane-1,2-diamine (CID 142649362) is N'-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)-N'-(2-pyridin-2-ylethyl)ethane-1,2-diamine.

What is the SMILES notation for N'-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)-N'-(2-pyridin-2-ylethyl)ethane-1,2-diamine?

The canonical SMILES for N'-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)-N'-(2-pyridin-2-ylethyl)ethane-1,2-diamine is O=[N+]([O-])c1ccc(NCCN(CCc2ccccn2)c2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)nc1.

What is the InChIKey of N'-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)-N'-(2-pyridin-2-ylethyl)ethane-1,2-diamine?

The InChIKey is WZQCMNDUGJVDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N9O2/c28-18-4-6-21(23(29)15-18)25-22(26-32-10-11-33-26)17-35-27(36-25)37(13-8-19-3-1-2-9-30-19)14-12-31-24-7-5-20(16-34-24)38(39)40/h1-7,9-11,15-17H,8,12-14H2,(H,31,34)(H,32,33).

What are the key properties of N'-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)-N'-(2-pyridin-2-ylethyl)ethane-1,2-diamine?

N'-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)-N'-(2-pyridin-2-ylethyl)ethane-1,2-diamine has a molecular weight of 576.45 g/mol, XLogP of 5.70, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)-N'-(2-pyridin-2-ylethyl)ethane-1,2-diamine is sourced from PubChem (CID 142649362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).