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

C26H27Cl2N9O3 — CID 18334994

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

N'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N'-(2-morpholin-4-ylethyl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine (PubChem CID 18334994) has the molecular formula C26H27Cl2N9O3 and a molecular weight of 584.47 g/mol. Its IUPAC name is N'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N'-(2-morpholin-4-ylethyl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N'-(2-morpholin-4-ylethyl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
• PubChem CID: 18334994
• Molecular Formula: C26H27Cl2N9O3
• Molecular Weight: 584.47 g/mol
• Exact Mass: 583.16
• IUPAC Name: N'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N'-(2-morpholin-4-ylethyl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
• SMILES: O=[N+]([O-])c1ccc(NCCN(CCN2CCOCC2)c2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)nc1
• InChI: InChI=1S/C26H27Cl2N9O3/c27-19-1-3-21(22(28)15-19)25-23(36-7-5-29-18-36)17-32-26(33-25)35(10-9-34-11-13-40-14-12-34)8-6-30-24-4-2-20(16-31-24)37(38)39/h1-5,7,15-18H,6,8-14H2,(H,30,31)
• InChIKey: JKAMOVSVNGVYJI-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 127.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.47
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-imidazol-1-ylpyrimidin-2-yl]-N'-(2-morpholin-4-ylethyl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?

The IUPAC name of N'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N'-(2-morpholin-4-ylethyl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine (CID 18334994) is N'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N'-(2-morpholin-4-ylethyl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine.

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

The canonical SMILES for N'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N'-(2-morpholin-4-ylethyl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine is O=[N+]([O-])c1ccc(NCCN(CCN2CCOCC2)c2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)nc1.

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

The InChIKey is JKAMOVSVNGVYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N9O3/c27-19-1-3-21(22(28)15-19)25-23(36-7-5-29-18-36)17-32-26(33-25)35(10-9-34-11-13-40-14-12-34)8-6-30-24-4-2-20(16-31-24)37(38)39/h1-5,7,15-18H,6,8-14H2,(H,30,31).

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

N'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N'-(2-morpholin-4-ylethyl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine has a molecular weight of 584.47 g/mol, XLogP of 4.19, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N'-(2-morpholin-4-ylethyl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine is sourced from PubChem (CID 18334994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).