3-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-1H-benzimidazol-2-one

C24H29N7O2 — CID 159500972

About 3-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-1H-benzimidazol-2-one

3-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 159500972) has the molecular formula C24H29N7O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-1H-benzimidazol-2-one
• PubChem CID: 159500972
• Molecular Formula: C24H29N7O2
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.24
• IUPAC Name: 3-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-1H-benzimidazol-2-one
• SMILES: COc1cc(N(C)CCN(C)C)c(N)cc1Cc1nccc(-n2c(=O)[nH]c3ccccc32)n1
• InChI: InChI=1S/C24H29N7O2/c1-29(2)11-12-30(3)20-15-21(33-4)16(13-17(20)25)14-22-26-10-9-23(28-22)31-19-8-6-5-7-18(19)27-24(31)32/h5-10,13,15H,11-12,14,25H2,1-4H3,(H,27,32)
• InChIKey: RZVWMYKBSKKPNO-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 105.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-1H-benzimidazol-2-one?

The IUPAC name of 3-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-1H-benzimidazol-2-one (CID 159500972) is 3-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-1H-benzimidazol-2-one.

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

The canonical SMILES for 3-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-1H-benzimidazol-2-one is COc1cc(N(C)CCN(C)C)c(N)cc1Cc1nccc(-n2c(=O)[nH]c3ccccc32)n1.

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

The InChIKey is RZVWMYKBSKKPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2/c1-29(2)11-12-30(3)20-15-21(33-4)16(13-17(20)25)14-22-26-10-9-23(28-22)31-19-8-6-5-7-18(19)27-24(31)32/h5-10,13,15H,11-12,14,25H2,1-4H3,(H,27,32).

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

3-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 447.54 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 159500972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).