2-[(1S)-1-(butylamino)ethyl]-6-chloro-3-ethylquinazolin-4-one

C16H22ClN3O — CID 7301688

IUPAC2-[(1S)-1-(butylamino)ethyl]-6-chloro-3-ethylquinazolin-4-one
SMILESCCCCN[C@@H](C)c1nc2ccc(Cl)cc2c(=O)n1CC
InChIInChI=1S/C16H22ClN3O/c1-4-6-9-18-11(3)15-19-14-8-7-12(17)10-13(14)16(21)20(15)5-2/h7-8,10-11,18H,4-6,9H2,1-3H3/t11-/m0/s1
InChIKeyDVQCEPSXAPEHEQ-NSHDSACASA-N
MW307.82 g/mol
LogP3.52
Rot. Bonds6

About 2-[(1S)-1-(butylamino)ethyl]-6-chloro-3-ethylquinazolin-4-one

2-[(1S)-1-(butylamino)ethyl]-6-chloro-3-ethylquinazolin-4-one (PubChem CID 7301688) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is 2-[(1S)-1-(butylamino)ethyl]-6-chloro-3-ethylquinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-(butylamino)ethyl]-6-chloro-3-ethylquinazolin-4-one
PubChem CID7301688
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC Name2-[(1S)-1-(butylamino)ethyl]-6-chloro-3-ethylquinazolin-4-one
SMILESCCCCN[C@@H](C)c1nc2ccc(Cl)cc2c(=O)n1CC
InChIInChI=1S/C16H22ClN3O/c1-4-6-9-18-11(3)15-19-14-8-7-12(17)10-13(14)16(21)20(15)5-2/h7-8,10-11,18H,4-6,9H2,1-3H3/t11-/m0/s1
InChIKeyDVQCEPSXAPEHEQ-NSHDSACASA-N
XLogP3.52
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.52
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
N-butyl-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide
CID 42714867
7-chloro-3-ethyl-2-[(1R)-1-(hexylamino)propyl]quinazolin-4-one
CID 7415245
2,6-dichloro-3-ethylquinazolin-4-one
CID 114692904
N-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-ethylheptanamide
CID 42714113
3-ethyl-2-[1-(propylamino)ethyl]quinazolin-4-one
CID 5203497
2-[(1R)-1-(butylamino)ethyl]-3-propylquinazolin-4-one
CID 7283524
2-[(1S)-1-(butylamino)ethyl]-3-propylquinazolin-4-one
CID 7283521
7-chloro-2-[(1S)-1-(hexylamino)ethyl]-3-methylquinazolin-4-one
CID 7262108
N-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-[2-(dimethylamino)ethyl]octanamide
CID 42714210
N-butyl-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7691661
1-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-3-(2-fluorophenyl)-1-methylurea
CID 42715157

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(butylamino)ethyl]-6-chloro-3-ethylquinazolin-4-one?
The IUPAC name of 2-[(1S)-1-(butylamino)ethyl]-6-chloro-3-ethylquinazolin-4-one (CID 7301688) is 2-[(1S)-1-(butylamino)ethyl]-6-chloro-3-ethylquinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-(butylamino)ethyl]-6-chloro-3-ethylquinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-(butylamino)ethyl]-6-chloro-3-ethylquinazolin-4-one is CCCCN[C@@H](C)c1nc2ccc(Cl)cc2c(=O)n1CC.
What is the InChIKey of 2-[(1S)-1-(butylamino)ethyl]-6-chloro-3-ethylquinazolin-4-one?
The InChIKey is DVQCEPSXAPEHEQ-NSHDSACASA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-4-6-9-18-11(3)15-19-14-8-7-12(17)10-13(14)16(21)20(15)5-2/h7-8,10-11,18H,4-6,9H2,1-3H3/t11-/m0/s1.
What are the key properties of 2-[(1S)-1-(butylamino)ethyl]-6-chloro-3-ethylquinazolin-4-one?
2-[(1S)-1-(butylamino)ethyl]-6-chloro-3-ethylquinazolin-4-one has a molecular weight of 307.82 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(butylamino)ethyl]-6-chloro-3-ethylquinazolin-4-one is sourced from PubChem (CID 7301688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).