(3-methyl-1-benzofuran-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C18H18N4O2 — CID 1247195

IUPAC(3-methyl-1-benzofuran-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1c(C(=O)N2CCN(c3ncccn3)CC2)oc2ccccc12
InChIInChI=1S/C18H18N4O2/c1-13-14-5-2-3-6-15(14)24-16(13)17(23)21-9-11-22(12-10-21)18-19-7-4-8-20-18/h2-8H,9-12H2,1H3
InChIKeyDWGKNOXIBKGQIT-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.49
Rot. Bonds2

About (3-methyl-1-benzofuran-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

(3-methyl-1-benzofuran-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 1247195) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is (3-methyl-1-benzofuran-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-methyl-1-benzofuran-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID1247195
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name(3-methyl-1-benzofuran-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1c(C(=O)N2CCN(c3ncccn3)CC2)oc2ccccc12
InChIInChI=1S/C18H18N4O2/c1-13-14-5-2-3-6-15(14)24-16(13)17(23)21-9-11-22(12-10-21)18-19-7-4-8-20-18/h2-8H,9-12H2,1H3
InChIKeyDWGKNOXIBKGQIT-UHFFFAOYSA-N
XLogP2.49
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3-methyl-1-benzofuran-2-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 (3-methyl-1-benzofuran-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (3-methyl-1-benzofuran-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 1247195) is (3-methyl-1-benzofuran-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-methyl-1-benzofuran-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (3-methyl-1-benzofuran-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is Cc1c(C(=O)N2CCN(c3ncccn3)CC2)oc2ccccc12.
What is the InChIKey of (3-methyl-1-benzofuran-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is DWGKNOXIBKGQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-13-14-5-2-3-6-15(14)24-16(13)17(23)21-9-11-22(12-10-21)18-19-7-4-8-20-18/h2-8H,9-12H2,1H3.
What are the key properties of (3-methyl-1-benzofuran-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
(3-methyl-1-benzofuran-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 322.37 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-benzofuran-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 1247195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).