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

C23H24N4O3 — CID 136765570

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

4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one (PubChem CID 136765570) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
• PubChem CID: 136765570
• Molecular Formula: C23H24N4O3
• Molecular Weight: 404.47 g/mol
• Exact Mass: 404.18
• IUPAC Name: 4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
• SMILES: Cc1cc2c(cc1CN1CCC(c3cc(=O)[nH]c(-c4cccnc4)n3)CC1)OCO2
• InChI: InChI=1S/C23H24N4O3/c1-15-9-20-21(30-14-29-20)10-18(15)13-27-7-4-16(5-8-27)19-11-22(28)26-23(25-19)17-3-2-6-24-12-17/h2-3,6,9-12,16H,4-5,7-8,13-14H2,1H3,(H,25,26,28)
• InChIKey: FBWYXJCVOMNNSK-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.47
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one (CID 136765570) is 4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one.

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

The canonical SMILES for 4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one is Cc1cc2c(cc1CN1CCC(c3cc(=O)[nH]c(-c4cccnc4)n3)CC1)OCO2.

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

The InChIKey is FBWYXJCVOMNNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-15-9-20-21(30-14-29-20)10-18(15)13-27-7-4-16(5-8-27)19-11-22(28)26-23(25-19)17-3-2-6-24-12-17/h2-3,6,9-12,16H,4-5,7-8,13-14H2,1H3,(H,25,26,28).

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

4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one has a molecular weight of 404.47 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136765570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).