2-(1-chloroethyl)-3-(2-methoxypropyl)quinazolin-4-one

C14H17ClN2O2 — CID 102700303

IUPAC2-(1-chloroethyl)-3-(2-methoxypropyl)quinazolin-4-one
SMILESCOC(C)Cn1c(C(C)Cl)nc2ccccc2c1=O
InChIInChI=1S/C14H17ClN2O2/c1-9(19-3)8-17-13(10(2)15)16-12-7-5-4-6-11(12)14(17)18/h4-7,9-10H,8H2,1-3H3
InChIKeyQDBIFPHWDCONGS-UHFFFAOYSA-N
MW280.76 g/mol
LogP2.73
Rot. Bonds4

About 2-(1-chloroethyl)-3-(2-methoxypropyl)quinazolin-4-one

2-(1-chloroethyl)-3-(2-methoxypropyl)quinazolin-4-one (PubChem CID 102700303) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.76 g/mol. Its IUPAC name is 2-(1-chloroethyl)-3-(2-methoxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-(1-chloroethyl)-3-(2-methoxypropyl)quinazolin-4-one
PubChem CID102700303
Molecular FormulaC14H17ClN2O2
Molecular Weight280.76 g/mol
Exact Mass280.10
IUPAC Name2-(1-chloroethyl)-3-(2-methoxypropyl)quinazolin-4-one
SMILESCOC(C)Cn1c(C(C)Cl)nc2ccccc2c1=O
InChIInChI=1S/C14H17ClN2O2/c1-9(19-3)8-17-13(10(2)15)16-12-7-5-4-6-11(12)14(17)18/h4-7,9-10H,8H2,1-3H3
InChIKeyQDBIFPHWDCONGS-UHFFFAOYSA-N
XLogP2.73
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloroethyl)-3-(2,3,3-trimethylbutyl)quinazolin-4-one
CID 83145007
2-(1-chloroethyl)-3-(2-methoxy-2-methylpropyl)quinazolin-4-one
CID 104765099
2-(1-chloroethyl)-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one
CID 62058262
2-(1-chloroethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]quinazolin-4-one
CID 63281185
2-(1-chloroethyl)-3-(2-methylcyclopropyl)quinazolin-4-one
CID 62409793
3-benzyl-2-[(1R)-1-(ethylamino)ethyl]quinazolin-4-one
CID 769316
[(1S)-1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-methylazanium
CID 6941009
2-[(1S)-1-(ethylamino)ethyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 7493416
3-(4-oxo-2-propan-2-ylquinazolin-3-yl)-2-propan-2-ylquinazolin-4-one
CID 86167686
3-(2-methoxyethyl)-2-[(1S)-1-(propylamino)ethyl]quinazolin-4-one
CID 7231165
3-benzyl-2-[(1S)-1-(2-methylpropylamino)ethyl]quinazolin-4-one
CID 769323
2-(1-chloroethyl)-3-(2-methoxypropyl)benzimidazole-5-carbonitrile
CID 102699466

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-3-(2-methoxypropyl)quinazolin-4-one?
The IUPAC name of 2-(1-chloroethyl)-3-(2-methoxypropyl)quinazolin-4-one (CID 102700303) is 2-(1-chloroethyl)-3-(2-methoxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-(1-chloroethyl)-3-(2-methoxypropyl)quinazolin-4-one?
The canonical SMILES for 2-(1-chloroethyl)-3-(2-methoxypropyl)quinazolin-4-one is COC(C)Cn1c(C(C)Cl)nc2ccccc2c1=O.
What is the InChIKey of 2-(1-chloroethyl)-3-(2-methoxypropyl)quinazolin-4-one?
The InChIKey is QDBIFPHWDCONGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-9(19-3)8-17-13(10(2)15)16-12-7-5-4-6-11(12)14(17)18/h4-7,9-10H,8H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-3-(2-methoxypropyl)quinazolin-4-one?
2-(1-chloroethyl)-3-(2-methoxypropyl)quinazolin-4-one has a molecular weight of 280.76 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-3-(2-methoxypropyl)quinazolin-4-one is sourced from PubChem (CID 102700303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).