1,3-benzodioxol-5-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C16H16N4O3 — CID 896698

IUPAC1,3-benzodioxol-5-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H16N4O3/c21-15(12-2-3-13-14(10-12)23-11-22-13)19-6-8-20(9-7-19)16-17-4-1-5-18-16/h1-5,10H,6-9,11H2
InChIKeyQQVQZFJEOOQWLZ-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.17
Rot. Bonds2

About 1,3-benzodioxol-5-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

1,3-benzodioxol-5-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 896698) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID896698
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name1,3-benzodioxol-5-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H16N4O3/c21-15(12-2-3-13-14(10-12)23-11-22-13)19-6-8-20(9-7-19)16-17-4-1-5-18-16/h1-5,10H,6-9,11H2
InChIKeyQQVQZFJEOOQWLZ-UHFFFAOYSA-N
XLogP1.17
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,3-benzodioxol-5-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 896698) is 1,3-benzodioxol-5-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is O=C(c1ccc2c(c1)OCO2)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is QQVQZFJEOOQWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c21-15(12-2-3-13-14(10-12)23-11-22-13)19-6-8-20(9-7-19)16-17-4-1-5-18-16/h1-5,10H,6-9,11H2.
What are the key properties of 1,3-benzodioxol-5-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
1,3-benzodioxol-5-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 312.33 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 896698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).