3-(9,10-dihydroanthracen-9-ylamino)-2-(trifluoromethyl)quinazolin-4-one

C23H16F3N3O — CID 101169326

IUPAC3-(9,10-dihydroanthracen-9-ylamino)-2-(trifluoromethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(C(F)(F)F)n1NC1c2ccccc2Cc2ccccc21
InChIInChI=1S/C23H16F3N3O/c24-23(25,26)22-27-19-12-6-5-11-18(19)21(30)29(22)28-20-16-9-3-1-7-14(16)13-15-8-2-4-10-17(15)20/h1-12,20,28H,13H2
InChIKeyZNUJOQRALGPICF-UHFFFAOYSA-N
MW407.40 g/mol
LogP4.65
Rot. Bonds2

About 3-(9,10-dihydroanthracen-9-ylamino)-2-(trifluoromethyl)quinazolin-4-one

3-(9,10-dihydroanthracen-9-ylamino)-2-(trifluoromethyl)quinazolin-4-one (PubChem CID 101169326) has the molecular formula C23H16F3N3O and a molecular weight of 407.40 g/mol. Its IUPAC name is 3-(9,10-dihydroanthracen-9-ylamino)-2-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(9,10-dihydroanthracen-9-ylamino)-2-(trifluoromethyl)quinazolin-4-one
PubChem CID101169326
Molecular FormulaC23H16F3N3O
Molecular Weight407.40 g/mol
Exact Mass407.12
IUPAC Name3-(9,10-dihydroanthracen-9-ylamino)-2-(trifluoromethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(C(F)(F)F)n1NC1c2ccccc2Cc2ccccc21
InChIInChI=1S/C23H16F3N3O/c24-23(25,26)22-27-19-12-6-5-11-18(19)21(30)29(22)28-20-16-9-3-1-7-14(16)13-15-8-2-4-10-17(15)20/h1-12,20,28H,13H2
InChIKeyZNUJOQRALGPICF-UHFFFAOYSA-N
XLogP4.65
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(cyclohexa-2,5-dien-1-ylamino)-2-(trifluoromethyl)quinazolin-4-one
CID 23247545
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
6-benzyl-6,11-dihydroisoquinolino[3,2-b]quinazolin-13-one
CID 4063388
tert-butyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate
CID 10713178
3-[[4-(1-cyclobutylpiperidin-2-yl)oxyphenyl]methyl]-2-(trifluoromethyl)quinazolin-4-one
CID 172736574
3-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 9381572
3-anilino-2-chloroquinazolin-4-one
CID 141230823
N-(1,3-benzodioxol-5-yl)-4-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]butanamide
CID 16767097
4H-pyrazino[2,1-b]quinazoline-3,6-dione;2,2,2-trifluoroacetic acid
CID 172864968

Frequently Asked Questions

What is the IUPAC name of 3-(9,10-dihydroanthracen-9-ylamino)-2-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 3-(9,10-dihydroanthracen-9-ylamino)-2-(trifluoromethyl)quinazolin-4-one (CID 101169326) is 3-(9,10-dihydroanthracen-9-ylamino)-2-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 3-(9,10-dihydroanthracen-9-ylamino)-2-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 3-(9,10-dihydroanthracen-9-ylamino)-2-(trifluoromethyl)quinazolin-4-one is O=c1c2ccccc2nc(C(F)(F)F)n1NC1c2ccccc2Cc2ccccc21.
What is the InChIKey of 3-(9,10-dihydroanthracen-9-ylamino)-2-(trifluoromethyl)quinazolin-4-one?
The InChIKey is ZNUJOQRALGPICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O/c24-23(25,26)22-27-19-12-6-5-11-18(19)21(30)29(22)28-20-16-9-3-1-7-14(16)13-15-8-2-4-10-17(15)20/h1-12,20,28H,13H2.
What are the key properties of 3-(9,10-dihydroanthracen-9-ylamino)-2-(trifluoromethyl)quinazolin-4-one?
3-(9,10-dihydroanthracen-9-ylamino)-2-(trifluoromethyl)quinazolin-4-one has a molecular weight of 407.40 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,10-dihydroanthracen-9-ylamino)-2-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 101169326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).