2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-(2,2,3,3-tetramethylbutanoyl)pyrimidin-4-one

C32H39FN6O2 — CID 130218232

About 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-(2,2,3,3-tetramethylbutanoyl)pyrimidin-4-one

2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-(2,2,3,3-tetramethylbutanoyl)pyrimidin-4-one (PubChem CID 130218232) has the molecular formula C32H39FN6O2 and a molecular weight of 558.70 g/mol. Its IUPAC name is 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-(2,2,3,3-tetramethylbutanoyl)pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-(2,2,3,3-tetramethylbutanoyl)pyrimidin-4-one
• PubChem CID: 130218232
• Molecular Formula: C32H39FN6O2
• Molecular Weight: 558.70 g/mol
• Exact Mass: 558.31
• IUPAC Name: 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-(2,2,3,3-tetramethylbutanoyl)pyrimidin-4-one
• SMILES: CN(c1nccc(=O)n1C(=O)C(C)(C)C(C)(C)C)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
• InChI: InChI=1S/C32H39FN6O2/c1-31(2,3)32(4,5)28(41)39-27(40)15-18-34-29(39)36(6)24-16-19-37(20-17-24)30-35-25-9-7-8-10-26(25)38(30)21-22-11-13-23(33)14-12-22/h7-15,18,24H,16-17,19-21H2,1-6H3
• InChIKey: GTQPDIQMEBMBGK-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 76.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.70
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-(2,2,3,3-tetramethylbutanoyl)pyrimidin-4-one?

The IUPAC name of 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-(2,2,3,3-tetramethylbutanoyl)pyrimidin-4-one (CID 130218232) is 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-(2,2,3,3-tetramethylbutanoyl)pyrimidin-4-one.

What is the SMILES notation for 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-(2,2,3,3-tetramethylbutanoyl)pyrimidin-4-one?

The canonical SMILES for 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-(2,2,3,3-tetramethylbutanoyl)pyrimidin-4-one is CN(c1nccc(=O)n1C(=O)C(C)(C)C(C)(C)C)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1.

What is the InChIKey of 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-(2,2,3,3-tetramethylbutanoyl)pyrimidin-4-one?

The InChIKey is GTQPDIQMEBMBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN6O2/c1-31(2,3)32(4,5)28(41)39-27(40)15-18-34-29(39)36(6)24-16-19-37(20-17-24)30-35-25-9-7-8-10-26(25)38(30)21-22-11-13-23(33)14-12-22/h7-15,18,24H,16-17,19-21H2,1-6H3.

What are the key properties of 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-(2,2,3,3-tetramethylbutanoyl)pyrimidin-4-one?

2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-(2,2,3,3-tetramethylbutanoyl)pyrimidin-4-one has a molecular weight of 558.70 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-(2,2,3,3-tetramethylbutanoyl)pyrimidin-4-one is sourced from PubChem (CID 130218232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).