N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide

C22H22N6O4 — CID 46028433

About N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide (PubChem CID 46028433) has the molecular formula C22H22N6O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide
• PubChem CID: 46028433
• Molecular Formula: C22H22N6O4
• Molecular Weight: 434.46 g/mol
• Exact Mass: 434.17
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide
• SMILES: O=C(NCc1ccc2c(c1)OCO2)c1cnc(N2CCN(c3ccccn3)CC2)[nH]c1=O
• InChI: InChI=1S/C22H22N6O4/c29-20(24-12-15-4-5-17-18(11-15)32-14-31-17)16-13-25-22(26-21(16)30)28-9-7-27(8-10-28)19-3-1-2-6-23-19/h1-6,11,13H,7-10,12,14H2,(H,24,29)(H,25,26,30)
• InChIKey: TXYOEFUIGFNOOG-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 112.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.46
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide (CID 46028433) is N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cnc(N2CCN(c3ccccn3)CC2)[nH]c1=O.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide?

The InChIKey is TXYOEFUIGFNOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4/c29-20(24-12-15-4-5-17-18(11-15)32-14-31-17)16-13-25-22(26-21(16)30)28-9-7-27(8-10-28)19-3-1-2-6-23-19/h1-6,11,13H,7-10,12,14H2,(H,24,29)(H,25,26,30).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide has a molecular weight of 434.46 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 46028433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).