2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-phenyl-1H-pyrimidin-6-one

C22H22N4O3 — CID 135465190

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccccc2)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]1
InChIInChI=1S/C22H22N4O3/c27-21-13-18(17-4-2-1-3-5-17)23-22(24-21)26-10-8-25(9-11-26)14-16-6-7-19-20(12-16)29-15-28-19/h1-7,12-13H,8-11,14-15H2,(H,23,24,27)
InChIKeyNTHYBWJROXDHMN-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.49
Rot. Bonds4

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-phenyl-1H-pyrimidin-6-one

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-phenyl-1H-pyrimidin-6-one (PubChem CID 135465190) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-phenyl-1H-pyrimidin-6-one
PubChem CID135465190
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccccc2)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]1
InChIInChI=1S/C22H22N4O3/c27-21-13-18(17-4-2-1-3-5-17)23-22(24-21)26-10-8-25(9-11-26)14-16-6-7-19-20(12-16)29-15-28-19/h1-7,12-13H,8-11,14-15H2,(H,23,24,27)
InChIKeyNTHYBWJROXDHMN-UHFFFAOYSA-N
XLogP2.49
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-phenyl-1H-pyrimidin-6-one 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 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-phenyl-1H-pyrimidin-6-one (CID 135465190) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-phenyl-1H-pyrimidin-6-one is O=c1cc(-c2ccccc2)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-phenyl-1H-pyrimidin-6-one?
The InChIKey is NTHYBWJROXDHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c27-21-13-18(17-4-2-1-3-5-17)23-22(24-21)26-10-8-25(9-11-26)14-16-6-7-19-20(12-16)29-15-28-19/h1-7,12-13H,8-11,14-15H2,(H,23,24,27).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-phenyl-1H-pyrimidin-6-one?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-phenyl-1H-pyrimidin-6-one has a molecular weight of 390.44 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135465190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).