1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-(trideuteriomethyl)benzimidazol-2-one

C25H29N7O4 — CID 158609156

About 1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-(trideuteriomethyl)benzimidazol-2-one

1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-(trideuteriomethyl)benzimidazol-2-one (PubChem CID 158609156) has the molecular formula C25H29N7O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is 1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-(trideuteriomethyl)benzimidazol-2-one.

Molecular Properties

• Compound Name: 1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-(trideuteriomethyl)benzimidazol-2-one
• PubChem CID: 158609156
• Molecular Formula: C25H29N7O4
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.25
• IUPAC Name: 1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-(trideuteriomethyl)benzimidazol-2-one
• SMILES: [2H]C([2H])([2H])n1c(=O)n(-c2ccnc(Cc3cc([N+](=O)[O-])c(N(C)CCN(C)C)cc3OC)n2)c2ccccc21
• InChI: InChI=1S/C25H29N7O4/c1-28(2)12-13-29(3)20-16-22(36-5)17(14-21(20)32(34)35)15-23-26-11-10-24(27-23)31-19-9-7-6-8-18(19)30(4)25(31)33/h6-11,14,16H,12-13,15H2,1-5H3/i4D3
• InChIKey: SOIZIKJSNFNJKV-GKOSEXJESA-N
• XLogP: 2.62
• TPSA: 111.56 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	0
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 1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-(trideuteriomethyl)benzimidazol-2-one?

The IUPAC name of 1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-(trideuteriomethyl)benzimidazol-2-one (CID 158609156) is 1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-(trideuteriomethyl)benzimidazol-2-one.

What is the SMILES notation for 1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-(trideuteriomethyl)benzimidazol-2-one?

The canonical SMILES for 1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-(trideuteriomethyl)benzimidazol-2-one is [2H]C([2H])([2H])n1c(=O)n(-c2ccnc(Cc3cc([N+](=O)[O-])c(N(C)CCN(C)C)cc3OC)n2)c2ccccc21.

What is the InChIKey of 1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-(trideuteriomethyl)benzimidazol-2-one?

The InChIKey is SOIZIKJSNFNJKV-GKOSEXJESA-N. The full InChI is InChI=1S/C25H29N7O4/c1-28(2)12-13-29(3)20-16-22(36-5)17(14-21(20)32(34)35)15-23-26-11-10-24(27-23)31-19-9-7-6-8-18(19)30(4)25(31)33/h6-11,14,16H,12-13,15H2,1-5H3/i4D3.

What are the key properties of 1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-(trideuteriomethyl)benzimidazol-2-one?

1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-(trideuteriomethyl)benzimidazol-2-one has a molecular weight of 494.57 g/mol, XLogP of 2.62, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-(trideuteriomethyl)benzimidazol-2-one is sourced from PubChem (CID 158609156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).