6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one

C17H20N4O2 — CID 10710246

IUPAC6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESO=C1CC(CN2CCN(c3ncccn3)CC2)Cc2occc21
InChIInChI=1S/C17H20N4O2/c22-15-10-13(11-16-14(15)2-9-23-16)12-20-5-7-21(8-6-20)17-18-3-1-4-19-17/h1-4,9,13H,5-8,10-12H2
InChIKeyFLXRQZHNCDCQLM-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.64
Rot. Bonds3

About 6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one

6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 10710246) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID10710246
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESO=C1CC(CN2CCN(c3ncccn3)CC2)Cc2occc21
InChIInChI=1S/C17H20N4O2/c22-15-10-13(11-16-14(15)2-9-23-16)12-20-5-7-21(8-6-20)17-18-3-1-4-19-17/h1-4,9,13H,5-8,10-12H2
InChIKeyFLXRQZHNCDCQLM-UHFFFAOYSA-N
XLogP1.64
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-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 6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one (CID 10710246) is 6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one is O=C1CC(CN2CCN(c3ncccn3)CC2)Cc2occc21.
What is the InChIKey of 6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is FLXRQZHNCDCQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c22-15-10-13(11-16-14(15)2-9-23-16)12-20-5-7-21(8-6-20)17-18-3-1-4-19-17/h1-4,9,13H,5-8,10-12H2.
What are the key properties of 6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one?
6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 312.37 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 10710246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).