2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-3H-quinazolin-4-one

C15H17ClN2O3 — CID 136506679

IUPAC2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(C3CC(C)(Cl)C3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C15H17ClN2O3/c1-15(16)6-8(7-15)13-17-10-5-12(21-3)11(20-2)4-9(10)14(19)18-13/h4-5,8H,6-7H2,1-3H3,(H,17,18,19)
InChIKeySIMXGJIFDMXJBZ-UHFFFAOYSA-N
MW308.77 g/mol
LogP2.82
Rot. Bonds3

About 2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-3H-quinazolin-4-one

2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 136506679) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.77 g/mol. Its IUPAC name is 2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-3H-quinazolin-4-one
PubChem CID136506679
Molecular FormulaC15H17ClN2O3
Molecular Weight308.77 g/mol
Exact Mass308.09
IUPAC Name2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(C3CC(C)(Cl)C3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C15H17ClN2O3/c1-15(16)6-8(7-15)13-17-10-5-12(21-3)11(20-2)4-9(10)14(19)18-13/h4-5,8H,6-7H2,1-3H3,(H,17,18,19)
InChIKeySIMXGJIFDMXJBZ-UHFFFAOYSA-N
XLogP2.82
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 52.82
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-dimethoxy-2-piperidin-4-yl-3H-quinazolin-4-one
CID 135853225
2-[[3-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,2-dimethylcyclobutyl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 170908468
2-(cyclopropylmethyl)-6,7-dimethoxy-3H-quinazolin-4-one
CID 136640407
2-bromo-6,7-dimethoxy-3H-quinazolin-4-one
CID 163409774
6,7-dimethoxy-2-(trifluoromethyl)-3H-quinazolin-4-one
CID 135742363
6-ethoxy-2-ethyl-7-methoxy-3H-quinazolin-4-one
CID 137010023
2-(ethylamino)-6,7-dimethoxy-3H-quinazolin-4-one
CID 136951517
7-methoxy-2-methyl-6-[(3R)-oxolan-3-yl]oxy-3H-quinazolin-4-one
CID 154704421
6-bromo-2-[(1S)-3,3-dimethylcyclopentyl]-3H-quinazolin-4-one
CID 137100940
2-cyclopropyl-6-methyl-3H-quinazolin-4-one
CID 136578643
2-cyclooctyl-5,6-dimethoxy-1H-benzimidazole
CID 65023198
6,7-dimethoxy-2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135715079

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-3H-quinazolin-4-one (CID 136506679) is 2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-3H-quinazolin-4-one is COc1cc2nc(C3CC(C)(Cl)C3)[nH]c(=O)c2cc1OC.
What is the InChIKey of 2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is SIMXGJIFDMXJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-15(16)6-8(7-15)13-17-10-5-12(21-3)11(20-2)4-9(10)14(19)18-13/h4-5,8H,6-7H2,1-3H3,(H,17,18,19).
What are the key properties of 2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-3H-quinazolin-4-one?
2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 308.77 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-3-methylcyclobutyl)-6,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 136506679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).