4-N-[2-(dimethylamino)ethyl]-1-N-[4-(5-fluoro-1-methylbenzimidazol-2-yl)pyrimidin-2-yl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine

C24H27FN8O3 — CID 178090297

About 4-N-[2-(dimethylamino)ethyl]-1-N-[4-(5-fluoro-1-methylbenzimidazol-2-yl)pyrimidin-2-yl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine

4-N-[2-(dimethylamino)ethyl]-1-N-[4-(5-fluoro-1-methylbenzimidazol-2-yl)pyrimidin-2-yl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine (PubChem CID 178090297) has the molecular formula C24H27FN8O3 and a molecular weight of 494.53 g/mol. Its IUPAC name is 4-N-[2-(dimethylamino)ethyl]-1-N-[4-(5-fluoro-1-methylbenzimidazol-2-yl)pyrimidin-2-yl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[2-(dimethylamino)ethyl]-1-N-[4-(5-fluoro-1-methylbenzimidazol-2-yl)pyrimidin-2-yl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
• PubChem CID: 178090297
• Molecular Formula: C24H27FN8O3
• Molecular Weight: 494.53 g/mol
• Exact Mass: 494.22
• IUPAC Name: 4-N-[2-(dimethylamino)ethyl]-1-N-[4-(5-fluoro-1-methylbenzimidazol-2-yl)pyrimidin-2-yl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
• SMILES: COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2nc3cc(F)ccc3n2C)n1
• InChI: InChI=1S/C24H27FN8O3/c1-30(2)10-11-31(3)20-14-22(36-5)18(13-21(20)33(34)35)29-24-26-9-8-16(28-24)23-27-17-12-15(25)6-7-19(17)32(23)4/h6-9,12-14H,10-11H2,1-5H3,(H,26,28,29)
• InChIKey: DVZWIXIOSWZEQH-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.53
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
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-N-[2-(dimethylamino)ethyl]-1-N-[4-(5-fluoro-1-methylbenzimidazol-2-yl)pyrimidin-2-yl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?

The IUPAC name of 4-N-[2-(dimethylamino)ethyl]-1-N-[4-(5-fluoro-1-methylbenzimidazol-2-yl)pyrimidin-2-yl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine (CID 178090297) is 4-N-[2-(dimethylamino)ethyl]-1-N-[4-(5-fluoro-1-methylbenzimidazol-2-yl)pyrimidin-2-yl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine.

What is the SMILES notation for 4-N-[2-(dimethylamino)ethyl]-1-N-[4-(5-fluoro-1-methylbenzimidazol-2-yl)pyrimidin-2-yl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?

The canonical SMILES for 4-N-[2-(dimethylamino)ethyl]-1-N-[4-(5-fluoro-1-methylbenzimidazol-2-yl)pyrimidin-2-yl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine is COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2nc3cc(F)ccc3n2C)n1.

What is the InChIKey of 4-N-[2-(dimethylamino)ethyl]-1-N-[4-(5-fluoro-1-methylbenzimidazol-2-yl)pyrimidin-2-yl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?

The InChIKey is DVZWIXIOSWZEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN8O3/c1-30(2)10-11-31(3)20-14-22(36-5)18(13-21(20)33(34)35)29-24-26-9-8-16(28-24)23-27-17-12-15(25)6-7-19(17)32(23)4/h6-9,12-14H,10-11H2,1-5H3,(H,26,28,29).

What are the key properties of 4-N-[2-(dimethylamino)ethyl]-1-N-[4-(5-fluoro-1-methylbenzimidazol-2-yl)pyrimidin-2-yl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?

4-N-[2-(dimethylamino)ethyl]-1-N-[4-(5-fluoro-1-methylbenzimidazol-2-yl)pyrimidin-2-yl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine has a molecular weight of 494.53 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-(dimethylamino)ethyl]-1-N-[4-(5-fluoro-1-methylbenzimidazol-2-yl)pyrimidin-2-yl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 178090297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).