5-amino-6-[C-[4-(3-cyclobutylcyclopentyl)phenyl]-N-methylcarbonimidoyl]-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrimidin-4-one

C36H45N5O3 — CID 167270284

About 5-amino-6-[C-[4-(3-cyclobutylcyclopentyl)phenyl]-N-methylcarbonimidoyl]-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrimidin-4-one

5-amino-6-[C-[4-(3-cyclobutylcyclopentyl)phenyl]-N-methylcarbonimidoyl]-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 167270284) has the molecular formula C36H45N5O3 and a molecular weight of 595.79 g/mol. Its IUPAC name is 5-amino-6-[C-[4-(3-cyclobutylcyclopentyl)phenyl]-N-methylcarbonimidoyl]-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-amino-6-[C-[4-(3-cyclobutylcyclopentyl)phenyl]-N-methylcarbonimidoyl]-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrimidin-4-one
• PubChem CID: 167270284
• Molecular Formula: C36H45N5O3
• Molecular Weight: 595.79 g/mol
• Exact Mass: 595.35
• IUPAC Name: 5-amino-6-[C-[4-(3-cyclobutylcyclopentyl)phenyl]-N-methylcarbonimidoyl]-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrimidin-4-one
• SMILES: C/N=C(\c1ccc(C2CCC(C3CCC3)C2)cc1)c1ncn(CC2(O)CCN(C(=O)CCc3ccccc3)CC2)c(=O)c1N
• InChI: InChI=1S/C36H45N5O3/c1-38-33(28-13-11-27(12-14-28)30-16-15-29(22-30)26-8-5-9-26)34-32(37)35(43)41(24-39-34)23-36(44)18-20-40(21-19-36)31(42)17-10-25-6-3-2-4-7-25/h2-4,6-7,11-14,24,26,29-30,44H,5,8-10,15-23,37H2,1H3/b38-33+
• InChIKey: UGOWWPQWCBVIDK-NNIBMBRCSA-N
• XLogP: 4.96
• TPSA: 113.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.79
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-[C-[4-(3-cyclobutylcyclopentyl)phenyl]-N-methylcarbonimidoyl]-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrimidin-4-one?

The IUPAC name of 5-amino-6-[C-[4-(3-cyclobutylcyclopentyl)phenyl]-N-methylcarbonimidoyl]-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrimidin-4-one (CID 167270284) is 5-amino-6-[C-[4-(3-cyclobutylcyclopentyl)phenyl]-N-methylcarbonimidoyl]-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrimidin-4-one.

What is the SMILES notation for 5-amino-6-[C-[4-(3-cyclobutylcyclopentyl)phenyl]-N-methylcarbonimidoyl]-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrimidin-4-one?

The canonical SMILES for 5-amino-6-[C-[4-(3-cyclobutylcyclopentyl)phenyl]-N-methylcarbonimidoyl]-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrimidin-4-one is C/N=C(\c1ccc(C2CCC(C3CCC3)C2)cc1)c1ncn(CC2(O)CCN(C(=O)CCc3ccccc3)CC2)c(=O)c1N.

What is the InChIKey of 5-amino-6-[C-[4-(3-cyclobutylcyclopentyl)phenyl]-N-methylcarbonimidoyl]-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrimidin-4-one?

The InChIKey is UGOWWPQWCBVIDK-NNIBMBRCSA-N. The full InChI is InChI=1S/C36H45N5O3/c1-38-33(28-13-11-27(12-14-28)30-16-15-29(22-30)26-8-5-9-26)34-32(37)35(43)41(24-39-34)23-36(44)18-20-40(21-19-36)31(42)17-10-25-6-3-2-4-7-25/h2-4,6-7,11-14,24,26,29-30,44H,5,8-10,15-23,37H2,1H3/b38-33+.

What are the key properties of 5-amino-6-[C-[4-(3-cyclobutylcyclopentyl)phenyl]-N-methylcarbonimidoyl]-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrimidin-4-one?

5-amino-6-[C-[4-(3-cyclobutylcyclopentyl)phenyl]-N-methylcarbonimidoyl]-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 595.79 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-6-[C-[4-(3-cyclobutylcyclopentyl)phenyl]-N-methylcarbonimidoyl]-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 167270284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).