4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine

C29H28N4O2 — CID 45184772

About 4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine

4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine (PubChem CID 45184772) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine.

Molecular Properties

• Compound Name: 4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine
• PubChem CID: 45184772
• Molecular Formula: C29H28N4O2
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.22
• IUPAC Name: 4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine
• SMILES: Cc1ccccc1-c1cnc(-c2ccncc2)nc1C1CCCN(Cc2ccc3c(c2)OCO3)C1
• InChI: InChI=1S/C29H28N4O2/c1-20-5-2-3-7-24(20)25-16-31-29(22-10-12-30-13-11-22)32-28(25)23-6-4-14-33(18-23)17-21-8-9-26-27(15-21)35-19-34-26/h2-3,5,7-13,15-16,23H,4,6,14,17-19H2,1H3
• InChIKey: XTWJWURTQODCBS-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 60.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine?

The IUPAC name of 4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine (CID 45184772) is 4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine.

What is the SMILES notation for 4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine?

The canonical SMILES for 4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine is Cc1ccccc1-c1cnc(-c2ccncc2)nc1C1CCCN(Cc2ccc3c(c2)OCO3)C1.

What is the InChIKey of 4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine?

The InChIKey is XTWJWURTQODCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2/c1-20-5-2-3-7-24(20)25-16-31-29(22-10-12-30-13-11-22)32-28(25)23-6-4-14-33(18-23)17-21-8-9-26-27(15-21)35-19-34-26/h2-3,5,7-13,15-16,23H,4,6,14,17-19H2,1H3.

What are the key properties of 4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine?

4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine has a molecular weight of 464.57 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine is sourced from PubChem (CID 45184772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).