4-[2-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-5-yl]benzonitrile

C26H27N9O3 — CID 178172975

About 4-[2-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-5-yl]benzonitrile

4-[2-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-5-yl]benzonitrile (PubChem CID 178172975) has the molecular formula C26H27N9O3 and a molecular weight of 513.56 g/mol. Its IUPAC name is 4-[2-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-5-yl]benzonitrile
• PubChem CID: 178172975
• Molecular Formula: C26H27N9O3
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.22
• IUPAC Name: 4-[2-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-5-yl]benzonitrile
• SMILES: COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2ncc(-c3ccc(C#N)cc3)[nH]2)n1
• InChI: InChI=1S/C26H27N9O3/c1-33(2)11-12-34(3)22-14-24(38-4)20(13-23(22)35(36)37)32-26-28-10-9-19(31-26)25-29-16-21(30-25)18-7-5-17(15-27)6-8-18/h5-10,13-14,16H,11-12H2,1-4H3,(H,29,30)(H,28,31,32)
• InChIKey: YBRCPQMDAYCUCS-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 149.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
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 4-[2-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-5-yl]benzonitrile?

The IUPAC name of 4-[2-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-5-yl]benzonitrile (CID 178172975) is 4-[2-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-5-yl]benzonitrile.

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

The canonical SMILES for 4-[2-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-5-yl]benzonitrile is COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2ncc(-c3ccc(C#N)cc3)[nH]2)n1.

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

The InChIKey is YBRCPQMDAYCUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9O3/c1-33(2)11-12-34(3)22-14-24(38-4)20(13-23(22)35(36)37)32-26-28-10-9-19(31-26)25-29-16-21(30-25)18-7-5-17(15-27)6-8-18/h5-10,13-14,16H,11-12H2,1-4H3,(H,29,30)(H,28,31,32).

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

4-[2-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-5-yl]benzonitrile has a molecular weight of 513.56 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-5-yl]benzonitrile is sourced from PubChem (CID 178172975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).