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

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Related Compounds

2-[4-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]piperidin-1-yl]-3-methylquinazolin-4-one
CID 126899934
5-[(3S)-4-[(2-fluoro-5-methylphenyl)methyl]-3-methylpiperazin-1-yl]-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazoline
CID 92994271
2-[3-[(2-ethylimidazol-1-yl)methyl]azetidin-1-yl]-3-methylquinazolin-4-one
CID 163349539
3-methyl-2-[2-[(2R)-2-methylmorpholin-4-yl]ethylsulfanyl]quinazolin-4-one
CID 99825262
8-chloro-3-cyclohexyl-5-[4-[(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 42865037
3-[(3-fluoro-4-methoxyphenyl)methyl]-2-(4-phenylpiperazin-1-yl)quinazolin-4-one
CID 71802774
2-[(3,5-difluorophenyl)methylsulfanyl]-3-[2-(dimethylamino)ethyl]quinazolin-4-one
CID 51365359
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 51365372
3-(furan-2-yl)-5-[(3S)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 92994273
1-(2-fluoroethyl)-2-methyl-4-phenylpiperazine
CID 150779486
[4-(3,4-dimethylpiperazin-1-yl)quinolin-2-yl]methanamine
CID 63620935
3-methyl-2-[3-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]azetidin-1-yl]quinazolin-4-one
CID 126928906

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).