4-methyl-5-[3-[2-(2-methylpropyl)azepan-1-yl]-3-oxopropyl]-2-pyridin-4-yl-1H-pyrimidin-6-one

C23H32N4O2 — CID 136527439

About 4-methyl-5-[3-[2-(2-methylpropyl)azepan-1-yl]-3-oxopropyl]-2-pyridin-4-yl-1H-pyrimidin-6-one

4-methyl-5-[3-[2-(2-methylpropyl)azepan-1-yl]-3-oxopropyl]-2-pyridin-4-yl-1H-pyrimidin-6-one (PubChem CID 136527439) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 4-methyl-5-[3-[2-(2-methylpropyl)azepan-1-yl]-3-oxopropyl]-2-pyridin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-methyl-5-[3-[2-(2-methylpropyl)azepan-1-yl]-3-oxopropyl]-2-pyridin-4-yl-1H-pyrimidin-6-one
• PubChem CID: 136527439
• Molecular Formula: C23H32N4O2
• Molecular Weight: 396.54 g/mol
• Exact Mass: 396.25
• IUPAC Name: 4-methyl-5-[3-[2-(2-methylpropyl)azepan-1-yl]-3-oxopropyl]-2-pyridin-4-yl-1H-pyrimidin-6-one
• SMILES: Cc1nc(-c2ccncc2)[nH]c(=O)c1CCC(=O)N1CCCCCC1CC(C)C
• InChI: InChI=1S/C23H32N4O2/c1-16(2)15-19-7-5-4-6-14-27(19)21(28)9-8-20-17(3)25-22(26-23(20)29)18-10-12-24-13-11-18/h10-13,16,19H,4-9,14-15H2,1-3H3,(H,25,26,29)
• InChIKey: BFLABLPPFLYMHR-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.54
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[3-[2-(2-methylpropyl)azepan-1-yl]-3-oxopropyl]-2-pyridin-4-yl-1H-pyrimidin-6-one?

The IUPAC name of 4-methyl-5-[3-[2-(2-methylpropyl)azepan-1-yl]-3-oxopropyl]-2-pyridin-4-yl-1H-pyrimidin-6-one (CID 136527439) is 4-methyl-5-[3-[2-(2-methylpropyl)azepan-1-yl]-3-oxopropyl]-2-pyridin-4-yl-1H-pyrimidin-6-one.

What is the SMILES notation for 4-methyl-5-[3-[2-(2-methylpropyl)azepan-1-yl]-3-oxopropyl]-2-pyridin-4-yl-1H-pyrimidin-6-one?

The canonical SMILES for 4-methyl-5-[3-[2-(2-methylpropyl)azepan-1-yl]-3-oxopropyl]-2-pyridin-4-yl-1H-pyrimidin-6-one is Cc1nc(-c2ccncc2)[nH]c(=O)c1CCC(=O)N1CCCCCC1CC(C)C.

What is the InChIKey of 4-methyl-5-[3-[2-(2-methylpropyl)azepan-1-yl]-3-oxopropyl]-2-pyridin-4-yl-1H-pyrimidin-6-one?

The InChIKey is BFLABLPPFLYMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-16(2)15-19-7-5-4-6-14-27(19)21(28)9-8-20-17(3)25-22(26-23(20)29)18-10-12-24-13-11-18/h10-13,16,19H,4-9,14-15H2,1-3H3,(H,25,26,29).

What are the key properties of 4-methyl-5-[3-[2-(2-methylpropyl)azepan-1-yl]-3-oxopropyl]-2-pyridin-4-yl-1H-pyrimidin-6-one?

4-methyl-5-[3-[2-(2-methylpropyl)azepan-1-yl]-3-oxopropyl]-2-pyridin-4-yl-1H-pyrimidin-6-one has a molecular weight of 396.54 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-[3-[2-(2-methylpropyl)azepan-1-yl]-3-oxopropyl]-2-pyridin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136527439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).