3-(4-chlorobutyl)-6,7-dimethoxyquinazolin-4-one

C14H17ClN2O3 — CID 22326633

IUPAC3-(4-chlorobutyl)-6,7-dimethoxyquinazolin-4-one
SMILESCOc1cc2ncn(CCCCCl)c(=O)c2cc1OC
InChIInChI=1S/C14H17ClN2O3/c1-19-12-7-10-11(8-13(12)20-2)16-9-17(14(10)18)6-4-3-5-15/h7-9H,3-6H2,1-2H3
InChIKeyQPGHMKGWCWNRJQ-UHFFFAOYSA-N
MW296.75 g/mol
LogP2.43
Rot. Bonds6

About 3-(4-chlorobutyl)-6,7-dimethoxyquinazolin-4-one

3-(4-chlorobutyl)-6,7-dimethoxyquinazolin-4-one (PubChem CID 22326633) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 3-(4-chlorobutyl)-6,7-dimethoxyquinazolin-4-one.

Molecular Properties

Compound Name3-(4-chlorobutyl)-6,7-dimethoxyquinazolin-4-one
PubChem CID22326633
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name3-(4-chlorobutyl)-6,7-dimethoxyquinazolin-4-one
SMILESCOc1cc2ncn(CCCCCl)c(=O)c2cc1OC
InChIInChI=1S/C14H17ClN2O3/c1-19-12-7-10-11(8-13(12)20-2)16-9-17(14(10)18)6-4-3-5-15/h7-9H,3-6H2,1-2H3
InChIKeyQPGHMKGWCWNRJQ-UHFFFAOYSA-N
XLogP2.43
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobutyl)-6,7-dimethoxyquinazolin-4-one?
The IUPAC name of 3-(4-chlorobutyl)-6,7-dimethoxyquinazolin-4-one (CID 22326633) is 3-(4-chlorobutyl)-6,7-dimethoxyquinazolin-4-one.
What is the SMILES notation for 3-(4-chlorobutyl)-6,7-dimethoxyquinazolin-4-one?
The canonical SMILES for 3-(4-chlorobutyl)-6,7-dimethoxyquinazolin-4-one is COc1cc2ncn(CCCCCl)c(=O)c2cc1OC.
What is the InChIKey of 3-(4-chlorobutyl)-6,7-dimethoxyquinazolin-4-one?
The InChIKey is QPGHMKGWCWNRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-19-12-7-10-11(8-13(12)20-2)16-9-17(14(10)18)6-4-3-5-15/h7-9H,3-6H2,1-2H3.
What are the key properties of 3-(4-chlorobutyl)-6,7-dimethoxyquinazolin-4-one?
3-(4-chlorobutyl)-6,7-dimethoxyquinazolin-4-one has a molecular weight of 296.75 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobutyl)-6,7-dimethoxyquinazolin-4-one is sourced from PubChem (CID 22326633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).