2-(chloromethyl)-6-propan-2-yloxy-3H-quinazolin-4-one

C12H13ClN2O2 — CID 156870356

IUPAC2-(chloromethyl)-6-propan-2-yloxy-3H-quinazolin-4-one
SMILESCC(C)Oc1ccc2nc(CCl)[nH]c(=O)c2c1
InChIInChI=1S/C12H13ClN2O2/c1-7(2)17-8-3-4-10-9(5-8)12(16)15-11(6-13)14-10/h3-5,7H,6H2,1-2H3,(H,14,15,16)
InChIKeyLIBXEZGBDRFKGF-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.45
Rot. Bonds3

About 2-(chloromethyl)-6-propan-2-yloxy-3H-quinazolin-4-one

2-(chloromethyl)-6-propan-2-yloxy-3H-quinazolin-4-one (PubChem CID 156870356) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 2-(chloromethyl)-6-propan-2-yloxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-6-propan-2-yloxy-3H-quinazolin-4-one
PubChem CID156870356
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name2-(chloromethyl)-6-propan-2-yloxy-3H-quinazolin-4-one
SMILESCC(C)Oc1ccc2nc(CCl)[nH]c(=O)c2c1
InChIInChI=1S/C12H13ClN2O2/c1-7(2)17-8-3-4-10-9(5-8)12(16)15-11(6-13)14-10/h3-5,7H,6H2,1-2H3,(H,14,15,16)
InChIKeyLIBXEZGBDRFKGF-UHFFFAOYSA-N
XLogP2.45
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-6-(2-methoxyethoxy)-3H-quinazolin-4-one
CID 156870415
2-(chloromethyl)-6-methyl-3H-quinazolin-4-one
CID 135715019
6-(difluoromethoxy)-2-ethyl-3H-quinazolin-4-one
CID 143751543
2,7-bis(chloromethyl)-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione
CID 135437105
2-(chloromethyl)-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 156870440
2-(chloromethyl)-6-nitro-3H-quinazolin-4-one
CID 135932529
(6-methoxy-4-oxo-3H-quinazolin-2-yl)methyl acetate
CID 156870481
ethane;2-ethyl-6-(trifluoromethoxy)-3H-quinazolin-4-one
CID 144970353
2-(2,2-dimethylpropyl)-6-(trifluoromethoxy)-3H-quinazolin-4-one
CID 137232996
2-(chloromethyl)-6-fluoro-3H-quinazolin-4-one;methyl 2-amino-5-fluorobenzoate
CID 159028152
4-chloro-2-methyl-6-propan-2-yloxyquinoline
CID 22693554
6-fluoro-2-(2-methylpropyl)-3H-quinazolin-4-one
CID 137190135

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-propan-2-yloxy-3H-quinazolin-4-one?
The IUPAC name of 2-(chloromethyl)-6-propan-2-yloxy-3H-quinazolin-4-one (CID 156870356) is 2-(chloromethyl)-6-propan-2-yloxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-(chloromethyl)-6-propan-2-yloxy-3H-quinazolin-4-one?
The canonical SMILES for 2-(chloromethyl)-6-propan-2-yloxy-3H-quinazolin-4-one is CC(C)Oc1ccc2nc(CCl)[nH]c(=O)c2c1.
What is the InChIKey of 2-(chloromethyl)-6-propan-2-yloxy-3H-quinazolin-4-one?
The InChIKey is LIBXEZGBDRFKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-7(2)17-8-3-4-10-9(5-8)12(16)15-11(6-13)14-10/h3-5,7H,6H2,1-2H3,(H,14,15,16).
What are the key properties of 2-(chloromethyl)-6-propan-2-yloxy-3H-quinazolin-4-one?
2-(chloromethyl)-6-propan-2-yloxy-3H-quinazolin-4-one has a molecular weight of 252.70 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-propan-2-yloxy-3H-quinazolin-4-one is sourced from PubChem (CID 156870356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).