3-(cyclohexa-2,5-dien-1-ylamino)-2-(trifluoromethyl)quinazolin-4-one

C15H12F3N3O — CID 23247545

IUPAC3-(cyclohexa-2,5-dien-1-ylamino)-2-(trifluoromethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(C(F)(F)F)n1NC1C=CCC=C1
InChIInChI=1S/C15H12F3N3O/c16-15(17,18)14-19-12-9-5-4-8-11(12)13(22)21(14)20-10-6-2-1-3-7-10/h2-10,20H,1H2
InChIKeyFZEQBPDPNMJUMO-UHFFFAOYSA-N
MW307.28 g/mol
LogP2.84
Rot. Bonds2

About 3-(cyclohexa-2,5-dien-1-ylamino)-2-(trifluoromethyl)quinazolin-4-one

3-(cyclohexa-2,5-dien-1-ylamino)-2-(trifluoromethyl)quinazolin-4-one (PubChem CID 23247545) has the molecular formula C15H12F3N3O and a molecular weight of 307.28 g/mol. Its IUPAC name is 3-(cyclohexa-2,5-dien-1-ylamino)-2-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(cyclohexa-2,5-dien-1-ylamino)-2-(trifluoromethyl)quinazolin-4-one
PubChem CID23247545
Molecular FormulaC15H12F3N3O
Molecular Weight307.28 g/mol
Exact Mass307.09
IUPAC Name3-(cyclohexa-2,5-dien-1-ylamino)-2-(trifluoromethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(C(F)(F)F)n1NC1C=CCC=C1
InChIInChI=1S/C15H12F3N3O/c16-15(17,18)14-19-12-9-5-4-8-11(12)13(22)21(14)20-10-6-2-1-3-7-10/h2-10,20H,1H2
InChIKeyFZEQBPDPNMJUMO-UHFFFAOYSA-N
XLogP2.84
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(9,10-dihydroanthracen-9-ylamino)-2-(trifluoromethyl)quinazolin-4-one
CID 101169326
methyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate
CID 10686625
3-(4-methoxyphenyl)-2-(trifluoromethyl)quinazolin-4-one
CID 3970898
3-(2-prop-2-enylaziridin-1-yl)-2-(trifluoromethyl)quinazolin-4-one
CID 23247551
N-[7-fluoro-4-oxo-2-(trifluoromethyl)quinazolin-3-yl]-2-phenylacetamide
CID 70838791
tert-butyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate
CID 10713178
3-anilino-2-chloroquinazolin-4-one
CID 141230823
3-[[4-(1-cyclobutylpiperidin-2-yl)oxyphenyl]methyl]-2-(trifluoromethyl)quinazolin-4-one
CID 172736574
4H-pyrazino[2,1-b]quinazoline-3,6-dione;2,2,2-trifluoroacetic acid
CID 172864968
9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-3-carbaldehyde
CID 13171281
3-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 9381572
3-(benzylamino)-2-(4-fluorophenyl)quinazolin-4-one
CID 3389245

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexa-2,5-dien-1-ylamino)-2-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 3-(cyclohexa-2,5-dien-1-ylamino)-2-(trifluoromethyl)quinazolin-4-one (CID 23247545) is 3-(cyclohexa-2,5-dien-1-ylamino)-2-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 3-(cyclohexa-2,5-dien-1-ylamino)-2-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 3-(cyclohexa-2,5-dien-1-ylamino)-2-(trifluoromethyl)quinazolin-4-one is O=c1c2ccccc2nc(C(F)(F)F)n1NC1C=CCC=C1.
What is the InChIKey of 3-(cyclohexa-2,5-dien-1-ylamino)-2-(trifluoromethyl)quinazolin-4-one?
The InChIKey is FZEQBPDPNMJUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O/c16-15(17,18)14-19-12-9-5-4-8-11(12)13(22)21(14)20-10-6-2-1-3-7-10/h2-10,20H,1H2.
What are the key properties of 3-(cyclohexa-2,5-dien-1-ylamino)-2-(trifluoromethyl)quinazolin-4-one?
3-(cyclohexa-2,5-dien-1-ylamino)-2-(trifluoromethyl)quinazolin-4-one has a molecular weight of 307.28 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexa-2,5-dien-1-ylamino)-2-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 23247545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).