2-(1-chloropropyl)-3-[1-(dimethylamino)propan-2-yl]quinazolin-4-one

C16H22ClN3O — CID 82940755

IUPAC2-(1-chloropropyl)-3-[1-(dimethylamino)propan-2-yl]quinazolin-4-one
SMILESCCC(Cl)c1nc2ccccc2c(=O)n1C(C)CN(C)C
InChIInChI=1S/C16H22ClN3O/c1-5-13(17)15-18-14-9-7-6-8-12(14)16(21)20(15)11(2)10-19(3)4/h6-9,11,13H,5,10H2,1-4H3
InChIKeyLTRYVEMMAKOIMI-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.21
Rot. Bonds5

About 2-(1-chloropropyl)-3-[1-(dimethylamino)propan-2-yl]quinazolin-4-one

2-(1-chloropropyl)-3-[1-(dimethylamino)propan-2-yl]quinazolin-4-one (PubChem CID 82940755) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is 2-(1-chloropropyl)-3-[1-(dimethylamino)propan-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name2-(1-chloropropyl)-3-[1-(dimethylamino)propan-2-yl]quinazolin-4-one
PubChem CID82940755
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC Name2-(1-chloropropyl)-3-[1-(dimethylamino)propan-2-yl]quinazolin-4-one
SMILESCCC(Cl)c1nc2ccccc2c(=O)n1C(C)CN(C)C
InChIInChI=1S/C16H22ClN3O/c1-5-13(17)15-18-14-9-7-6-8-12(14)16(21)20(15)11(2)10-19(3)4/h6-9,11,13H,5,10H2,1-4H3
InChIKeyLTRYVEMMAKOIMI-UHFFFAOYSA-N
XLogP3.21
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.21
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-chloropropyl)-3-(2-methylcyclopentyl)quinazolin-4-one
CID 63281843
3-(4-oxo-2-propan-2-ylquinazolin-3-yl)-2-propan-2-ylquinazolin-4-one
CID 86167686
3-benzyl-2-[(1S)-1-[2-(dimethylamino)ethylamino]ethyl]quinazolin-4-one
CID 1052006
ethyl-[(1R)-1-(4-oxo-3-phenylquinazolin-2-yl)propyl]azanium
CID 7395887
2-[(1S)-1-[2-(dimethylamino)ethylamino]ethyl]-3-propylquinazolin-4-one
CID 769702
2-(chloromethyl)-3-hexan-2-ylquinazolin-4-one
CID 62200086
3-benzyl-2-[(1R)-1-(ethylamino)ethyl]quinazolin-4-one
CID 769316
2-(1-chloroethyl)-3-(2,3,3-trimethylbutyl)quinazolin-4-one
CID 83145007
2-(1-chloroethyl)-3-(2-methoxypropyl)quinazolin-4-one
CID 102700303
2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 2529335
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-propan-2-ylacetamide
CID 4813828
3-amino-2-(dichloromethyl)quinazolin-4-one
CID 86167528

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloropropyl)-3-[1-(dimethylamino)propan-2-yl]quinazolin-4-one?
The IUPAC name of 2-(1-chloropropyl)-3-[1-(dimethylamino)propan-2-yl]quinazolin-4-one (CID 82940755) is 2-(1-chloropropyl)-3-[1-(dimethylamino)propan-2-yl]quinazolin-4-one.
What is the SMILES notation for 2-(1-chloropropyl)-3-[1-(dimethylamino)propan-2-yl]quinazolin-4-one?
The canonical SMILES for 2-(1-chloropropyl)-3-[1-(dimethylamino)propan-2-yl]quinazolin-4-one is CCC(Cl)c1nc2ccccc2c(=O)n1C(C)CN(C)C.
What is the InChIKey of 2-(1-chloropropyl)-3-[1-(dimethylamino)propan-2-yl]quinazolin-4-one?
The InChIKey is LTRYVEMMAKOIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-5-13(17)15-18-14-9-7-6-8-12(14)16(21)20(15)11(2)10-19(3)4/h6-9,11,13H,5,10H2,1-4H3.
What are the key properties of 2-(1-chloropropyl)-3-[1-(dimethylamino)propan-2-yl]quinazolin-4-one?
2-(1-chloropropyl)-3-[1-(dimethylamino)propan-2-yl]quinazolin-4-one has a molecular weight of 307.82 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloropropyl)-3-[1-(dimethylamino)propan-2-yl]quinazolin-4-one is sourced from PubChem (CID 82940755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).