2-[(1S)-1-(butylamino)ethyl]-3-(4-fluorophenyl)quinazolin-4-one

C20H22FN3O — CID 7481861

IUPAC2-[(1S)-1-(butylamino)ethyl]-3-(4-fluorophenyl)quinazolin-4-one
SMILESCCCCN[C@@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C20H22FN3O/c1-3-4-13-22-14(2)19-23-18-8-6-5-7-17(18)20(25)24(19)16-11-9-15(21)10-12-16/h5-12,14,22H,3-4,13H2,1-2H3/t14-/m0/s1
InChIKeyIPEBTFYYRZSTIV-AWEZNQCLSA-N
MW339.41 g/mol
LogP3.98
Rot. Bonds6

About 2-[(1S)-1-(butylamino)ethyl]-3-(4-fluorophenyl)quinazolin-4-one

2-[(1S)-1-(butylamino)ethyl]-3-(4-fluorophenyl)quinazolin-4-one (PubChem CID 7481861) has the molecular formula C20H22FN3O and a molecular weight of 339.41 g/mol. Its IUPAC name is 2-[(1S)-1-(butylamino)ethyl]-3-(4-fluorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-(butylamino)ethyl]-3-(4-fluorophenyl)quinazolin-4-one
PubChem CID7481861
Molecular FormulaC20H22FN3O
Molecular Weight339.41 g/mol
Exact Mass339.17
IUPAC Name2-[(1S)-1-(butylamino)ethyl]-3-(4-fluorophenyl)quinazolin-4-one
SMILESCCCCN[C@@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C20H22FN3O/c1-3-4-13-22-14(2)19-23-18-8-6-5-7-17(18)20(25)24(19)16-11-9-15(21)10-12-16/h5-12,14,22H,3-4,13H2,1-2H3/t14-/m0/s1
InChIKeyIPEBTFYYRZSTIV-AWEZNQCLSA-N
XLogP3.98
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.98
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

2-[1-(butylamino)ethyl]-3-(2-methylphenyl)quinazolin-4-one
CID 3634718
2-[(1S)-1-(butylamino)ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 7236674
2-[(1R)-1-(butylamino)ethyl]-3-propylquinazolin-4-one
CID 7283524
2-[(1S)-1-(butylamino)ethyl]-3-propylquinazolin-4-one
CID 7283521
3-(4-chlorophenyl)-2-[(1R)-1-(3-methylbutylamino)ethyl]quinazolin-4-one
CID 1052024
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexyl-2-methylpropanamide
CID 42716380
3-(4-ethylphenyl)-2-[(1S)-1-(pentylamino)propyl]quinazolin-4-one
CID 7201744
4-fluoro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzenesulfonamide
CID 3572587
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylheptanamide
CID 42716390
2-[1-(benzylamino)ethyl]-3-(4-chlorophenyl)quinazolin-4-one
CID 4266946
N-butyl-2-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide
CID 42716087
3-(3-chloro-4-fluorophenyl)-2-[(1S)-1-(2-methoxyethylamino)ethyl]quinazolin-4-one
CID 7202003

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(butylamino)ethyl]-3-(4-fluorophenyl)quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-(butylamino)ethyl]-3-(4-fluorophenyl)quinazolin-4-one (CID 7481861) is 2-[(1S)-1-(butylamino)ethyl]-3-(4-fluorophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-(butylamino)ethyl]-3-(4-fluorophenyl)quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-(butylamino)ethyl]-3-(4-fluorophenyl)quinazolin-4-one is CCCCN[C@@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[(1S)-1-(butylamino)ethyl]-3-(4-fluorophenyl)quinazolin-4-one?
The InChIKey is IPEBTFYYRZSTIV-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22FN3O/c1-3-4-13-22-14(2)19-23-18-8-6-5-7-17(18)20(25)24(19)16-11-9-15(21)10-12-16/h5-12,14,22H,3-4,13H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-[(1S)-1-(butylamino)ethyl]-3-(4-fluorophenyl)quinazolin-4-one?
2-[(1S)-1-(butylamino)ethyl]-3-(4-fluorophenyl)quinazolin-4-one has a molecular weight of 339.41 g/mol, XLogP of 3.98, 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]-3-(4-fluorophenyl)quinazolin-4-one is sourced from PubChem (CID 7481861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).