1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;prop-2-enoyl chloride

C56H67ClN14O6 — CID 159883315

About 1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;prop-2-enoyl chloride

1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;prop-2-enoyl chloride (PubChem CID 159883315) has the molecular formula C56H67ClN14O6 and a molecular weight of 1067.70 g/mol. Its IUPAC name is 1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;prop-2-enoyl chloride
• PubChem CID: 159883315
• Molecular Formula: C56H67ClN14O6
• Molecular Weight: 1067.70 g/mol
• Exact Mass: 1066.51
• IUPAC Name: 1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)Nc1cc(Cc2nccc(-n3c(=O)n(C)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.COc1cc(N(C)CCN(C)C)c(N)cc1Cc1nccc(-n2c(=O)n(C)c3ccccc32)n1
• InChI: InChI=1S/C28H33N7O3.C25H31N7O2.C3H3ClO/c1-7-27(36)30-20-16-19(24(38-6)18-23(20)33(4)15-14-32(2)3)17-25-29-13-12-26(31-25)35-22-11-9-8-10-21(22)34(5)28(35)37;1-29(2)12-13-30(3)21-16-22(34-5)17(14-18(21)26)15-23-27-11-10-24(28-23)32-20-9-7-6-8-19(20)31(4)25(32)33;1-2-3(4)5/h7-13,16,18H,1,14-15,17H2,2-6H3,(H,30,36);6-11,14,16H,12-13,15,26H2,1-5H3;2H,1H2
• InChIKey: NTURXMSKXUHHGQ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 209.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.70
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;prop-2-enoyl chloride?

The IUPAC name of 1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;prop-2-enoyl chloride (CID 159883315) is 1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;prop-2-enoyl chloride.

What is the SMILES notation for 1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;prop-2-enoyl chloride?

The canonical SMILES for 1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)Nc1cc(Cc2nccc(-n3c(=O)n(C)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.COc1cc(N(C)CCN(C)C)c(N)cc1Cc1nccc(-n2c(=O)n(C)c3ccccc32)n1.

What is the InChIKey of 1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;prop-2-enoyl chloride?

The InChIKey is NTURXMSKXUHHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3.C25H31N7O2.C3H3ClO/c1-7-27(36)30-20-16-19(24(38-6)18-23(20)33(4)15-14-32(2)3)17-25-29-13-12-26(31-25)35-22-11-9-8-10-21(22)34(5)28(35)37;1-29(2)12-13-30(3)21-16-22(34-5)17(14-18(21)26)15-23-27-11-10-24(28-23)32-20-9-7-6-8-19(20)31(4)25(32)33;1-2-3(4)5/h7-13,16,18H,1,14-15,17H2,2-6H3,(H,30,36);6-11,14,16H,12-13,15,26H2,1-5H3;2H,1H2.

What are the key properties of 1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;prop-2-enoyl chloride?

1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;prop-2-enoyl chloride has a molecular weight of 1067.70 g/mol, XLogP of 6.08, 19 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;prop-2-enoyl chloride is sourced from PubChem (CID 159883315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).