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

C26H30F3N7O2 — CID 158272675

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

1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one (PubChem CID 158272675) has the molecular formula C26H30F3N7O2 and a molecular weight of 529.57 g/mol. Its IUPAC name is 1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one.

Molecular Properties

• Compound Name: 1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one
• PubChem CID: 158272675
• Molecular Formula: C26H30F3N7O2
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.24
• IUPAC Name: 1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one
• SMILES: COc1cc(N(C)CCN(C)C)c(N)cc1Cc1nccc(-n2c(=O)n(CC(F)(F)F)c3ccccc32)n1
• InChI: InChI=1S/C26H30F3N7O2/c1-33(2)11-12-34(3)21-15-22(38-4)17(13-18(21)30)14-23-31-10-9-24(32-23)36-20-8-6-5-7-19(20)35(25(36)37)16-26(27,28)29/h5-10,13,15H,11-12,14,16,30H2,1-4H3
• InChIKey: LMUNOZGBDDZHEB-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 94.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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-(2,2,2-trifluoroethyl)benzimidazol-2-one?

The IUPAC name of 1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one (CID 158272675) is 1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one.

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

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

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

The InChIKey is LMUNOZGBDDZHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N7O2/c1-33(2)11-12-34(3)21-15-22(38-4)17(13-18(21)30)14-23-31-10-9-24(32-23)36-20-8-6-5-7-19(20)35(25(36)37)16-26(27,28)29/h5-10,13,15H,11-12,14,16,30H2,1-4H3.

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

1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one has a molecular weight of 529.57 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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-(2,2,2-trifluoroethyl)benzimidazol-2-one is sourced from PubChem (CID 158272675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).