4-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-2-[1-(2-methylpropanoyl)piperidin-4-yl]-1H-pyrimidin-6-one

C23H34N4O3 — CID 136860261

About 4-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-2-[1-(2-methylpropanoyl)piperidin-4-yl]-1H-pyrimidin-6-one

4-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-2-[1-(2-methylpropanoyl)piperidin-4-yl]-1H-pyrimidin-6-one (PubChem CID 136860261) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is 4-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-2-[1-(2-methylpropanoyl)piperidin-4-yl]-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-2-[1-(2-methylpropanoyl)piperidin-4-yl]-1H-pyrimidin-6-one
• PubChem CID: 136860261
• Molecular Formula: C23H34N4O3
• Molecular Weight: 414.55 g/mol
• Exact Mass: 414.26
• IUPAC Name: 4-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-2-[1-(2-methylpropanoyl)piperidin-4-yl]-1H-pyrimidin-6-one
• SMILES: CC(C)C(=O)N1CCC(c2nc([C@H]3CCCN(C(=O)C4CCC4)C3)cc(=O)[nH]2)CC1
• InChI: InChI=1S/C23H34N4O3/c1-15(2)22(29)26-11-8-16(9-12-26)21-24-19(13-20(28)25-21)18-7-4-10-27(14-18)23(30)17-5-3-6-17/h13,15-18H,3-12,14H2,1-2H3,(H,24,25,28)/t18-/m0/s1
• InChIKey: WNRKSZCWJUZXMJ-SFHVURJKSA-N
• XLogP: 2.64
• TPSA: 86.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.55
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-2-[1-(2-methylpropanoyl)piperidin-4-yl]-1H-pyrimidin-6-one?

The IUPAC name of 4-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-2-[1-(2-methylpropanoyl)piperidin-4-yl]-1H-pyrimidin-6-one (CID 136860261) is 4-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-2-[1-(2-methylpropanoyl)piperidin-4-yl]-1H-pyrimidin-6-one.

What is the SMILES notation for 4-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-2-[1-(2-methylpropanoyl)piperidin-4-yl]-1H-pyrimidin-6-one?

The canonical SMILES for 4-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-2-[1-(2-methylpropanoyl)piperidin-4-yl]-1H-pyrimidin-6-one is CC(C)C(=O)N1CCC(c2nc([C@H]3CCCN(C(=O)C4CCC4)C3)cc(=O)[nH]2)CC1.

What is the InChIKey of 4-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-2-[1-(2-methylpropanoyl)piperidin-4-yl]-1H-pyrimidin-6-one?

The InChIKey is WNRKSZCWJUZXMJ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-15(2)22(29)26-11-8-16(9-12-26)21-24-19(13-20(28)25-21)18-7-4-10-27(14-18)23(30)17-5-3-6-17/h13,15-18H,3-12,14H2,1-2H3,(H,24,25,28)/t18-/m0/s1.

What are the key properties of 4-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-2-[1-(2-methylpropanoyl)piperidin-4-yl]-1H-pyrimidin-6-one?

4-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-2-[1-(2-methylpropanoyl)piperidin-4-yl]-1H-pyrimidin-6-one has a molecular weight of 414.55 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-2-[1-(2-methylpropanoyl)piperidin-4-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136860261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).