4-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one

C21H20F2N4O — CID 136858529

About 4-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one

4-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one (PubChem CID 136858529) has the molecular formula C21H20F2N4O and a molecular weight of 382.41 g/mol. Its IUPAC name is 4-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
• PubChem CID: 136858529
• Molecular Formula: C21H20F2N4O
• Molecular Weight: 382.41 g/mol
• Exact Mass: 382.16
• IUPAC Name: 4-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
• SMILES: O=c1cc(C2CCCN(Cc3cccc(F)c3F)C2)nc(-c2ccccn2)[nH]1
• InChI: InChI=1S/C21H20F2N4O/c22-16-7-3-5-15(20(16)23)13-27-10-4-6-14(12-27)18-11-19(28)26-21(25-18)17-8-1-2-9-24-17/h1-3,5,7-9,11,14H,4,6,10,12-13H2,(H,25,26,28)
• InChIKey: KSUIXAOQQUJBDR-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.41
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one?

The IUPAC name of 4-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one (CID 136858529) is 4-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one.

What is the SMILES notation for 4-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one?

The canonical SMILES for 4-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one is O=c1cc(C2CCCN(Cc3cccc(F)c3F)C2)nc(-c2ccccn2)[nH]1.

What is the InChIKey of 4-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one?

The InChIKey is KSUIXAOQQUJBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O/c22-16-7-3-5-15(20(16)23)13-27-10-4-6-14(12-27)18-11-19(28)26-21(25-18)17-8-1-2-9-24-17/h1-3,5,7-9,11,14H,4,6,10,12-13H2,(H,25,26,28).

What are the key properties of 4-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one?

4-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one has a molecular weight of 382.41 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136858529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).