7-chloro-2-[(1S)-1-(hexylamino)ethyl]-3-methylquinazolin-4-one

C17H24ClN3O — CID 7262108

IUPAC7-chloro-2-[(1S)-1-(hexylamino)ethyl]-3-methylquinazolin-4-one
SMILESCCCCCCN[C@@H](C)c1nc2cc(Cl)ccc2c(=O)n1C
InChIInChI=1S/C17H24ClN3O/c1-4-5-6-7-10-19-12(2)16-20-15-11-13(18)8-9-14(15)17(22)21(16)3/h8-9,11-12,19H,4-7,10H2,1-3H3/t12-/m0/s1
InChIKeyZYZGYXKCJMHWHL-LBPRGKRZSA-N
MW321.85 g/mol
LogP3.82
Rot. Bonds7

About 7-chloro-2-[(1S)-1-(hexylamino)ethyl]-3-methylquinazolin-4-one

7-chloro-2-[(1S)-1-(hexylamino)ethyl]-3-methylquinazolin-4-one (PubChem CID 7262108) has the molecular formula C17H24ClN3O and a molecular weight of 321.85 g/mol. Its IUPAC name is 7-chloro-2-[(1S)-1-(hexylamino)ethyl]-3-methylquinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[(1S)-1-(hexylamino)ethyl]-3-methylquinazolin-4-one
PubChem CID7262108
Molecular FormulaC17H24ClN3O
Molecular Weight321.85 g/mol
Exact Mass321.16
IUPAC Name7-chloro-2-[(1S)-1-(hexylamino)ethyl]-3-methylquinazolin-4-one
SMILESCCCCCCN[C@@H](C)c1nc2cc(Cl)ccc2c(=O)n1C
InChIInChI=1S/C17H24ClN3O/c1-4-5-6-7-10-19-12(2)16-20-15-11-13(18)8-9-14(15)17(22)21(16)3/h8-9,11-12,19H,4-7,10H2,1-3H3/t12-/m0/s1
InChIKeyZYZGYXKCJMHWHL-LBPRGKRZSA-N
XLogP3.82
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-3-ethyl-2-[(1S)-1-(hexylamino)ethyl]quinazolin-4-one
CID 7361055
7-chloro-3-methyl-2-[(1R)-1-(2-methylpropylamino)ethyl]quinazolin-4-one
CID 769633
7-chloro-3-ethyl-2-[(1R)-1-(hexylamino)propyl]quinazolin-4-one
CID 7415245
N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-pentylbutanamide
CID 42716945
N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-ethylhexanamide
CID 42712294
3-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-1,1-dimethylurea
CID 4661015
N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-[2-(dimethylamino)ethyl]heptanamide
CID 42714938
1-[(1S)-1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-(4-chlorophenyl)urea
CID 1055839
2-[(1S)-1-(butylamino)ethyl]-6-chloro-3-ethylquinazolin-4-one
CID 7301688
N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]naphthalene-1-carboxamide
CID 4573160
N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3-methoxypropyl)hexanamide
CID 42728261
N-[(1S)-1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-2-phenoxyacetamide
CID 1055781

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(1S)-1-(hexylamino)ethyl]-3-methylquinazolin-4-one?
The IUPAC name of 7-chloro-2-[(1S)-1-(hexylamino)ethyl]-3-methylquinazolin-4-one (CID 7262108) is 7-chloro-2-[(1S)-1-(hexylamino)ethyl]-3-methylquinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[(1S)-1-(hexylamino)ethyl]-3-methylquinazolin-4-one?
The canonical SMILES for 7-chloro-2-[(1S)-1-(hexylamino)ethyl]-3-methylquinazolin-4-one is CCCCCCN[C@@H](C)c1nc2cc(Cl)ccc2c(=O)n1C.
What is the InChIKey of 7-chloro-2-[(1S)-1-(hexylamino)ethyl]-3-methylquinazolin-4-one?
The InChIKey is ZYZGYXKCJMHWHL-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24ClN3O/c1-4-5-6-7-10-19-12(2)16-20-15-11-13(18)8-9-14(15)17(22)21(16)3/h8-9,11-12,19H,4-7,10H2,1-3H3/t12-/m0/s1.
What are the key properties of 7-chloro-2-[(1S)-1-(hexylamino)ethyl]-3-methylquinazolin-4-one?
7-chloro-2-[(1S)-1-(hexylamino)ethyl]-3-methylquinazolin-4-one has a molecular weight of 321.85 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(1S)-1-(hexylamino)ethyl]-3-methylquinazolin-4-one is sourced from PubChem (CID 7262108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).