N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3H-benzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide

C27H31N7O3 — CID 148831327

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3H-benzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3H-benzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide (PubChem CID 148831327) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3H-benzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3H-benzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide
• PubChem CID: 148831327
• Molecular Formula: C27H31N7O3
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.25
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3H-benzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Cc2nccc(-n3c(=O)[nH]c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C27H31N7O3/c1-6-26(35)29-20-15-18(23(37-5)17-22(20)33(4)14-13-32(2)3)16-24-28-12-11-25(31-24)34-21-10-8-7-9-19(21)30-27(34)36/h6-12,15,17H,1,13-14,16H2,2-5H3,(H,29,35)(H,30,36)
• InChIKey: OTSUKRLNQNCEQC-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 108.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3H-benzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3H-benzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide (CID 148831327) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3H-benzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3H-benzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3H-benzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Cc2nccc(-n3c(=O)[nH]c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3H-benzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide?

The InChIKey is OTSUKRLNQNCEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3/c1-6-26(35)29-20-15-18(23(37-5)17-22(20)33(4)14-13-32(2)3)16-24-28-12-11-25(31-24)34-21-10-8-7-9-19(21)30-27(34)36/h6-12,15,17H,1,13-14,16H2,2-5H3,(H,29,35)(H,30,36).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3H-benzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3H-benzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 501.59 g/mol, XLogP of 2.83, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3H-benzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 148831327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).