3-[4-(4-chlorophenyl)-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-2-yl]propan-1-ol

C28H33ClN8O4 — CID 154633188

About 3-[4-(4-chlorophenyl)-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-2-yl]propan-1-ol

3-[4-(4-chlorophenyl)-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-2-yl]propan-1-ol (PubChem CID 154633188) has the molecular formula C28H33ClN8O4 and a molecular weight of 581.08 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-2-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[4-(4-chlorophenyl)-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-2-yl]propan-1-ol
• PubChem CID: 154633188
• Molecular Formula: C28H33ClN8O4
• Molecular Weight: 581.08 g/mol
• Exact Mass: 580.23
• IUPAC Name: 3-[4-(4-chlorophenyl)-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-2-yl]propan-1-ol
• SMILES: COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2[nH]c(CCCO)nc2-c2ccc(Cl)cc2)n1
• InChI: InChI=1S/C28H33ClN8O4/c1-35(2)13-14-36(3)22-17-24(41-4)21(16-23(22)37(39)40)32-28-30-12-11-20(31-28)27-26(18-7-9-19(29)10-8-18)33-25(34-27)6-5-15-38/h7-12,16-17,38H,5-6,13-15H2,1-4H3,(H,33,34)(H,30,31,32)
• InChIKey: UOXCJCLGOWONGP-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 145.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.08
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 3-[4-(4-chlorophenyl)-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-2-yl]propan-1-ol?

The IUPAC name of 3-[4-(4-chlorophenyl)-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-2-yl]propan-1-ol (CID 154633188) is 3-[4-(4-chlorophenyl)-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-2-yl]propan-1-ol.

What is the SMILES notation for 3-[4-(4-chlorophenyl)-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-2-yl]propan-1-ol?

The canonical SMILES for 3-[4-(4-chlorophenyl)-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-2-yl]propan-1-ol is COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2[nH]c(CCCO)nc2-c2ccc(Cl)cc2)n1.

What is the InChIKey of 3-[4-(4-chlorophenyl)-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-2-yl]propan-1-ol?

The InChIKey is UOXCJCLGOWONGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN8O4/c1-35(2)13-14-36(3)22-17-24(41-4)21(16-23(22)37(39)40)32-28-30-12-11-20(31-28)27-26(18-7-9-19(29)10-8-18)33-25(34-27)6-5-15-38/h7-12,16-17,38H,5-6,13-15H2,1-4H3,(H,33,34)(H,30,31,32).

What are the key properties of 3-[4-(4-chlorophenyl)-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-2-yl]propan-1-ol?

3-[4-(4-chlorophenyl)-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-2-yl]propan-1-ol has a molecular weight of 581.08 g/mol, XLogP of 4.77, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-chlorophenyl)-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-2-yl]propan-1-ol is sourced from PubChem (CID 154633188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).