2-[4-[(3,5-difluorophenyl)methyl]-3-methylpiperazin-1-yl]-3-methylquinazolin-4-one

C21H22F2N4O — CID 163357216

IUPAC2-[4-[(3,5-difluorophenyl)methyl]-3-methylpiperazin-1-yl]-3-methylquinazolin-4-one
SMILESCC1CN(c2nc3ccccc3c(=O)n2C)CCN1Cc1cc(F)cc(F)c1
InChIInChI=1S/C21H22F2N4O/c1-14-12-27(8-7-26(14)13-15-9-16(22)11-17(23)10-15)21-24-19-6-4-3-5-18(19)20(28)25(21)2/h3-6,9-11,14H,7-8,12-13H2,1-2H3
InChIKeyZZNAMXLURRGEHQ-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.92
Rot. Bonds3

About 2-[4-[(3,5-difluorophenyl)methyl]-3-methylpiperazin-1-yl]-3-methylquinazolin-4-one

2-[4-[(3,5-difluorophenyl)methyl]-3-methylpiperazin-1-yl]-3-methylquinazolin-4-one (PubChem CID 163357216) has the molecular formula C21H22F2N4O and a molecular weight of 384.43 g/mol. Its IUPAC name is 2-[4-[(3,5-difluorophenyl)methyl]-3-methylpiperazin-1-yl]-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[4-[(3,5-difluorophenyl)methyl]-3-methylpiperazin-1-yl]-3-methylquinazolin-4-one
PubChem CID163357216
Molecular FormulaC21H22F2N4O
Molecular Weight384.43 g/mol
Exact Mass384.18
IUPAC Name2-[4-[(3,5-difluorophenyl)methyl]-3-methylpiperazin-1-yl]-3-methylquinazolin-4-one
SMILESCC1CN(c2nc3ccccc3c(=O)n2C)CCN1Cc1cc(F)cc(F)c1
InChIInChI=1S/C21H22F2N4O/c1-14-12-27(8-7-26(14)13-15-9-16(22)11-17(23)10-15)21-24-19-6-4-3-5-18(19)20(28)25(21)2/h3-6,9-11,14H,7-8,12-13H2,1-2H3
InChIKeyZZNAMXLURRGEHQ-UHFFFAOYSA-N
XLogP2.92
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(3,5-difluorophenyl)methyl]-3-methylpiperazin-1-yl]-3-methylquinazolin-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 2-[4-[(3,5-difluorophenyl)methyl]-3-methylpiperazin-1-yl]-3-methylquinazolin-4-one?
The IUPAC name of 2-[4-[(3,5-difluorophenyl)methyl]-3-methylpiperazin-1-yl]-3-methylquinazolin-4-one (CID 163357216) is 2-[4-[(3,5-difluorophenyl)methyl]-3-methylpiperazin-1-yl]-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[4-[(3,5-difluorophenyl)methyl]-3-methylpiperazin-1-yl]-3-methylquinazolin-4-one?
The canonical SMILES for 2-[4-[(3,5-difluorophenyl)methyl]-3-methylpiperazin-1-yl]-3-methylquinazolin-4-one is CC1CN(c2nc3ccccc3c(=O)n2C)CCN1Cc1cc(F)cc(F)c1.
What is the InChIKey of 2-[4-[(3,5-difluorophenyl)methyl]-3-methylpiperazin-1-yl]-3-methylquinazolin-4-one?
The InChIKey is ZZNAMXLURRGEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O/c1-14-12-27(8-7-26(14)13-15-9-16(22)11-17(23)10-15)21-24-19-6-4-3-5-18(19)20(28)25(21)2/h3-6,9-11,14H,7-8,12-13H2,1-2H3.
What are the key properties of 2-[4-[(3,5-difluorophenyl)methyl]-3-methylpiperazin-1-yl]-3-methylquinazolin-4-one?
2-[4-[(3,5-difluorophenyl)methyl]-3-methylpiperazin-1-yl]-3-methylquinazolin-4-one has a molecular weight of 384.43 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-difluorophenyl)methyl]-3-methylpiperazin-1-yl]-3-methylquinazolin-4-one is sourced from PubChem (CID 163357216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).