2-(chloromethyl)-6,7-diethoxy-3H-quinazolin-4-one

C13H15ClN2O3 — CID 135516629

IUPAC2-(chloromethyl)-6,7-diethoxy-3H-quinazolin-4-one
SMILESCCOc1cc2nc(CCl)[nH]c(=O)c2cc1OCC
InChIInChI=1S/C13H15ClN2O3/c1-3-18-10-5-8-9(6-11(10)19-4-2)15-12(7-14)16-13(8)17/h5-6H,3-4,7H2,1-2H3,(H,15,16,17)
InChIKeyJYQNIHDJGLSQFS-UHFFFAOYSA-N
MW282.73 g/mol
LogP2.46
Rot. Bonds5

About 2-(chloromethyl)-6,7-diethoxy-3H-quinazolin-4-one

2-(chloromethyl)-6,7-diethoxy-3H-quinazolin-4-one (PubChem CID 135516629) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is 2-(chloromethyl)-6,7-diethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-6,7-diethoxy-3H-quinazolin-4-one
PubChem CID135516629
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name2-(chloromethyl)-6,7-diethoxy-3H-quinazolin-4-one
SMILESCCOc1cc2nc(CCl)[nH]c(=O)c2cc1OCC
InChIInChI=1S/C13H15ClN2O3/c1-3-18-10-5-8-9(6-11(10)19-4-2)15-12(7-14)16-13(8)17/h5-6H,3-4,7H2,1-2H3,(H,15,16,17)
InChIKeyJYQNIHDJGLSQFS-UHFFFAOYSA-N
XLogP2.46
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,7-Bis(2-methoxyethoxy)quinazolin-4(3H)-one
CID 135409305
N-(6,7-dimethoxy-4-oxo-1,4-dihydroquinazolin-2-yl)benzamide
CID 135399549
6,7-Dimethoxy-3H-quinazolin-4-one
CID 135495016
7-Benzyloxy-6-methoxy-3H-quinazolin-4-one
CID 135404718
7-Methoxy-6-(3-morpholin-4-yl-propoxy)-3H-quinazolin-4-one
CID 135399673
3-Amino-2-cyclobutyl-6,7-dimethoxy-3H-quinazolin-4-one
CID 6488201
N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 652324
6,7-dimethoxy-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1H-quinazolin-4-one
CID 135415476
N-(2-Isobutyl-6,7-dimethoxy-4-oxo-4H-quinazolin-3-yl)-benzamide
CID 649633
3-Methoxy-cyclohexanecarboxylic acid (2-cyclobutyl-6,7-dimethoxy-4-oxo-4H-quinazolin-3-yl)-amide
CID 653945
Cyclobutanecarboxylic acid (2-cyclobutyl-6,7-dimethoxy-4-oxo-4H-quinazolin-3-yl)-amide
CID 1457965
2-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135415520

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6,7-diethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-(chloromethyl)-6,7-diethoxy-3H-quinazolin-4-one (CID 135516629) is 2-(chloromethyl)-6,7-diethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-(chloromethyl)-6,7-diethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-(chloromethyl)-6,7-diethoxy-3H-quinazolin-4-one is CCOc1cc2nc(CCl)[nH]c(=O)c2cc1OCC.
What is the InChIKey of 2-(chloromethyl)-6,7-diethoxy-3H-quinazolin-4-one?
The InChIKey is JYQNIHDJGLSQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-3-18-10-5-8-9(6-11(10)19-4-2)15-12(7-14)16-13(8)17/h5-6H,3-4,7H2,1-2H3,(H,15,16,17).
What are the key properties of 2-(chloromethyl)-6,7-diethoxy-3H-quinazolin-4-one?
2-(chloromethyl)-6,7-diethoxy-3H-quinazolin-4-one has a molecular weight of 282.73 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6,7-diethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135516629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).