2-(chloromethyl)-6-(2-methoxyethoxy)-3H-quinazolin-4-one

C12H13ClN2O3 — CID 156870415

IUPAC2-(chloromethyl)-6-(2-methoxyethoxy)-3H-quinazolin-4-one
SMILESCOCCOc1ccc2nc(CCl)[nH]c(=O)c2c1
InChIInChI=1S/C12H13ClN2O3/c1-17-4-5-18-8-2-3-10-9(6-8)12(16)15-11(7-13)14-10/h2-3,6H,4-5,7H2,1H3,(H,14,15,16)
InChIKeyNMJVJMRZMSYEEI-UHFFFAOYSA-N
MW268.70 g/mol
LogP1.69
Rot. Bonds5

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

2-(chloromethyl)-6-(2-methoxyethoxy)-3H-quinazolin-4-one (PubChem CID 156870415) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 2-(chloromethyl)-6-(2-methoxyethoxy)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-6-(2-methoxyethoxy)-3H-quinazolin-4-one
PubChem CID156870415
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name2-(chloromethyl)-6-(2-methoxyethoxy)-3H-quinazolin-4-one
SMILESCOCCOc1ccc2nc(CCl)[nH]c(=O)c2c1
InChIInChI=1S/C12H13ClN2O3/c1-17-4-5-18-8-2-3-10-9(6-8)12(16)15-11(7-13)14-10/h2-3,6H,4-5,7H2,1H3,(H,14,15,16)
InChIKeyNMJVJMRZMSYEEI-UHFFFAOYSA-N
XLogP1.69
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-6-propan-2-yloxy-3H-quinazolin-4-one
CID 156870356
2-(chloromethyl)-6-methyl-3H-quinazolin-4-one
CID 135715019
2,7-bis(chloromethyl)-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione
CID 135437105
(6-methoxy-4-oxo-3H-quinazolin-2-yl)methyl acetate
CID 156870481
2-(chloromethyl)-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 156870440
6-fluoro-2-(3-methoxypropyl)-3H-quinazolin-4-one
CID 154775058
6-(difluoromethoxy)-2-ethyl-3H-quinazolin-4-one
CID 143751543
2,7-bis[2-(2-methoxyethoxy)ethoxy]acridine-9-carboxylic acid
CID 59283816
2-(chloromethyl)-6-nitro-3H-quinazolin-4-one
CID 135932529
2-(chloromethyl)-6-fluoro-3H-quinazolin-4-one;methyl 2-amino-5-fluorobenzoate
CID 159028152
6-chloro-2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135570353
3-[(6-methoxy-4-oxo-3H-quinazolin-2-yl)methoxy]benzonitrile
CID 156870480

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-(2-methoxyethoxy)-3H-quinazolin-4-one?
The IUPAC name of 2-(chloromethyl)-6-(2-methoxyethoxy)-3H-quinazolin-4-one (CID 156870415) is 2-(chloromethyl)-6-(2-methoxyethoxy)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(chloromethyl)-6-(2-methoxyethoxy)-3H-quinazolin-4-one?
The canonical SMILES for 2-(chloromethyl)-6-(2-methoxyethoxy)-3H-quinazolin-4-one is COCCOc1ccc2nc(CCl)[nH]c(=O)c2c1.
What is the InChIKey of 2-(chloromethyl)-6-(2-methoxyethoxy)-3H-quinazolin-4-one?
The InChIKey is NMJVJMRZMSYEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-17-4-5-18-8-2-3-10-9(6-8)12(16)15-11(7-13)14-10/h2-3,6H,4-5,7H2,1H3,(H,14,15,16).
What are the key properties of 2-(chloromethyl)-6-(2-methoxyethoxy)-3H-quinazolin-4-one?
2-(chloromethyl)-6-(2-methoxyethoxy)-3H-quinazolin-4-one has a molecular weight of 268.70 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-(2-methoxyethoxy)-3H-quinazolin-4-one is sourced from PubChem (CID 156870415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).