4-(1,3-benzodioxol-5-yl)-6-oxo-2-piperidin-1-yl-1H-pyrimidine-5-carbonitrile

C17H16N4O3 — CID 135468324

IUPAC4-(1,3-benzodioxol-5-yl)-6-oxo-2-piperidin-1-yl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)OCO3)nc(N2CCCCC2)[nH]c1=O
InChIInChI=1S/C17H16N4O3/c18-9-12-15(11-4-5-13-14(8-11)24-10-23-13)19-17(20-16(12)22)21-6-2-1-3-7-21/h4-5,8H,1-3,6-7,10H2,(H,19,20,22)
InChIKeyJDFFLUSGYBZEGW-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.03
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yl)-6-oxo-2-piperidin-1-yl-1H-pyrimidine-5-carbonitrile

4-(1,3-benzodioxol-5-yl)-6-oxo-2-piperidin-1-yl-1H-pyrimidine-5-carbonitrile (PubChem CID 135468324) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-6-oxo-2-piperidin-1-yl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-6-oxo-2-piperidin-1-yl-1H-pyrimidine-5-carbonitrile
PubChem CID135468324
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name4-(1,3-benzodioxol-5-yl)-6-oxo-2-piperidin-1-yl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)OCO3)nc(N2CCCCC2)[nH]c1=O
InChIInChI=1S/C17H16N4O3/c18-9-12-15(11-4-5-13-14(8-11)24-10-23-13)19-17(20-16(12)22)21-6-2-1-3-7-21/h4-5,8H,1-3,6-7,10H2,(H,19,20,22)
InChIKeyJDFFLUSGYBZEGW-UHFFFAOYSA-N
XLogP2.03
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

Analyze 4-(1,3-benzodioxol-5-yl)-6-oxo-2-piperidin-1-yl-1H-pyrimidine-5-carbonitrile 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 4-(1,3-benzodioxol-5-yl)-6-oxo-2-piperidin-1-yl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-6-oxo-2-piperidin-1-yl-1H-pyrimidine-5-carbonitrile (CID 135468324) is 4-(1,3-benzodioxol-5-yl)-6-oxo-2-piperidin-1-yl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-6-oxo-2-piperidin-1-yl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-6-oxo-2-piperidin-1-yl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccc3c(c2)OCO3)nc(N2CCCCC2)[nH]c1=O.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-6-oxo-2-piperidin-1-yl-1H-pyrimidine-5-carbonitrile?
The InChIKey is JDFFLUSGYBZEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c18-9-12-15(11-4-5-13-14(8-11)24-10-23-13)19-17(20-16(12)22)21-6-2-1-3-7-21/h4-5,8H,1-3,6-7,10H2,(H,19,20,22).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-6-oxo-2-piperidin-1-yl-1H-pyrimidine-5-carbonitrile?
4-(1,3-benzodioxol-5-yl)-6-oxo-2-piperidin-1-yl-1H-pyrimidine-5-carbonitrile has a molecular weight of 324.34 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-6-oxo-2-piperidin-1-yl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135468324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).