4-[1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one

C23H24N4O4 — CID 136765809

About 4-[1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one

4-[1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one (PubChem CID 136765809) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 4-[1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
• PubChem CID: 136765809
• Molecular Formula: C23H24N4O4
• Molecular Weight: 420.47 g/mol
• Exact Mass: 420.18
• IUPAC Name: 4-[1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
• SMILES: COc1cc2c(cc1CN1CCCC(c3cc(=O)[nH]c(-c4ccccn4)n3)C1)OCO2
• InChI: InChI=1S/C23H24N4O4/c1-29-19-11-21-20(30-14-31-21)9-16(19)13-27-8-4-5-15(12-27)18-10-22(28)26-23(25-18)17-6-2-3-7-24-17/h2-3,6-7,9-11,15H,4-5,8,12-14H2,1H3,(H,25,26,28)
• InChIKey: BVYCBTZAMBGKLC-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.47
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one?

The IUPAC name of 4-[1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one (CID 136765809) is 4-[1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one.

What is the SMILES notation for 4-[1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one?

The canonical SMILES for 4-[1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one is COc1cc2c(cc1CN1CCCC(c3cc(=O)[nH]c(-c4ccccn4)n3)C1)OCO2.

What is the InChIKey of 4-[1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one?

The InChIKey is BVYCBTZAMBGKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-29-19-11-21-20(30-14-31-21)9-16(19)13-27-8-4-5-15(12-27)18-10-22(28)26-23(25-18)17-6-2-3-7-24-17/h2-3,6-7,9-11,15H,4-5,8,12-14H2,1H3,(H,25,26,28).

What are the key properties of 4-[1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one?

4-[1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one has a molecular weight of 420.47 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136765809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).