2-(chloromethyl)-3-(1,3-dimethylpiperidin-4-yl)quinazolin-4-one

C16H20ClN3O — CID 114505858

IUPAC2-(chloromethyl)-3-(1,3-dimethylpiperidin-4-yl)quinazolin-4-one
SMILESCC1CN(C)CCC1n1c(CCl)nc2ccccc2c1=O
InChIInChI=1S/C16H20ClN3O/c1-11-10-19(2)8-7-14(11)20-15(9-17)18-13-6-4-3-5-12(13)16(20)21/h3-6,11,14H,7-10H2,1-2H3
InChIKeyHGKNEVHCWRZYMK-UHFFFAOYSA-N
MW305.81 g/mol
LogP2.65
Rot. Bonds2

About 2-(chloromethyl)-3-(1,3-dimethylpiperidin-4-yl)quinazolin-4-one

2-(chloromethyl)-3-(1,3-dimethylpiperidin-4-yl)quinazolin-4-one (PubChem CID 114505858) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 2-(chloromethyl)-3-(1,3-dimethylpiperidin-4-yl)quinazolin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-3-(1,3-dimethylpiperidin-4-yl)quinazolin-4-one
PubChem CID114505858
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name2-(chloromethyl)-3-(1,3-dimethylpiperidin-4-yl)quinazolin-4-one
SMILESCC1CN(C)CCC1n1c(CCl)nc2ccccc2c1=O
InChIInChI=1S/C16H20ClN3O/c1-11-10-19(2)8-7-14(11)20-15(9-17)18-13-6-4-3-5-12(13)16(20)21/h3-6,11,14H,7-10H2,1-2H3
InChIKeyHGKNEVHCWRZYMK-UHFFFAOYSA-N
XLogP2.65
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methylbenzimidazole
CID 114505105
2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-iodobenzimidazole
CID 114505099
4-chloro-2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)benzimidazole
CID 114505094
2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methoxybenzimidazole
CID 114505115
2-(chloromethyl)-3-(1,1-dioxothiolan-3-yl)quinazolin-4-one
CID 61064926
2-(chloromethyl)-3-hydroxyquinazolin-4-one
CID 15359769
2-(1-chloropropyl)-3-(2-methylcyclopentyl)quinazolin-4-one
CID 63281843
2-(chloromethyl)-3-[(1,1-dioxothiolan-3-yl)methyl]quinazolin-4-one
CID 62131284
2-(chloromethyl)-3-(2-ethylphenyl)quinazolin-4-one
CID 61064059
2-(chloromethyl)-3-(oxolan-3-ylmethyl)quinazolin-4-one
CID 62823318
2-(chloromethyl)-1-(2-methylcyclopropyl)imidazo[4,5-c]quinoline
CID 103964688
2-(1-chloroethyl)-3-(2-methylcyclopropyl)quinazolin-4-one
CID 62409793

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-(1,3-dimethylpiperidin-4-yl)quinazolin-4-one?
The IUPAC name of 2-(chloromethyl)-3-(1,3-dimethylpiperidin-4-yl)quinazolin-4-one (CID 114505858) is 2-(chloromethyl)-3-(1,3-dimethylpiperidin-4-yl)quinazolin-4-one.
What is the SMILES notation for 2-(chloromethyl)-3-(1,3-dimethylpiperidin-4-yl)quinazolin-4-one?
The canonical SMILES for 2-(chloromethyl)-3-(1,3-dimethylpiperidin-4-yl)quinazolin-4-one is CC1CN(C)CCC1n1c(CCl)nc2ccccc2c1=O.
What is the InChIKey of 2-(chloromethyl)-3-(1,3-dimethylpiperidin-4-yl)quinazolin-4-one?
The InChIKey is HGKNEVHCWRZYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-11-10-19(2)8-7-14(11)20-15(9-17)18-13-6-4-3-5-12(13)16(20)21/h3-6,11,14H,7-10H2,1-2H3.
What are the key properties of 2-(chloromethyl)-3-(1,3-dimethylpiperidin-4-yl)quinazolin-4-one?
2-(chloromethyl)-3-(1,3-dimethylpiperidin-4-yl)quinazolin-4-one has a molecular weight of 305.81 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-(1,3-dimethylpiperidin-4-yl)quinazolin-4-one is sourced from PubChem (CID 114505858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).