4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-1,6,7-trimethylquinazolin-2-one

C20H21F3N4O — CID 163257370

IUPAC4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-1,6,7-trimethylquinazolin-2-one
SMILESCc1cc2c(NC(C)c3cc(N)cc(C(F)(F)F)c3)nc(=O)n(C)c2cc1C
InChIInChI=1S/C20H21F3N4O/c1-10-5-16-17(6-11(10)2)27(4)19(28)26-18(16)25-12(3)13-7-14(20(21,22)23)9-15(24)8-13/h5-9,12H,24H2,1-4H3,(H,25,26,28)
InChIKeyNOUAFZPANMEESR-UHFFFAOYSA-N
MW390.41 g/mol
LogP4.32
Rot. Bonds3

About 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-1,6,7-trimethylquinazolin-2-one

4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-1,6,7-trimethylquinazolin-2-one (PubChem CID 163257370) has the molecular formula C20H21F3N4O and a molecular weight of 390.41 g/mol. Its IUPAC name is 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-1,6,7-trimethylquinazolin-2-one.

Molecular Properties

Compound Name4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-1,6,7-trimethylquinazolin-2-one
PubChem CID163257370
Molecular FormulaC20H21F3N4O
Molecular Weight390.41 g/mol
Exact Mass390.17
IUPAC Name4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-1,6,7-trimethylquinazolin-2-one
SMILESCc1cc2c(NC(C)c3cc(N)cc(C(F)(F)F)c3)nc(=O)n(C)c2cc1C
InChIInChI=1S/C20H21F3N4O/c1-10-5-16-17(6-11(10)2)27(4)19(28)26-18(16)25-12(3)13-7-14(20(21,22)23)9-15(24)8-13/h5-9,12H,24H2,1-4H3,(H,25,26,28)
InChIKeyNOUAFZPANMEESR-UHFFFAOYSA-N
XLogP4.32
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-1,6,7-trimethylquinazolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US9745307, Example 30
CID 117688988
4-(Methylamino)-1-(2-methylphenyl)-7-(trifluoromethyl)hydroquinazolin-2-one
CID 146970364
Amino(2-{[1-(2-methylphenyl)-2-oxo-7-(trifluoromethyl)hydroquinazolin-4-yl]-amino}ethyl)sulfonamide
CID 146976377
1-Phenyl-4-[(2,2,2-trifluoroethyl)amino]-7-(trifluoromethyphydroquinazolin-2-one
CID 148228893
4-(methylamino)-1-phenyl-7-(trifluoromethyl)-2(1H)-Quinazolinone
CID 150275149
4-((cyclopropylmethyl)amino)-1-phenyl-7-(trifluoromethyl)quinazolin-2(1H)-one
CID 150333238
(R)-4-((1-cyclopropylethyl)amino)-1-phenyl-7-(trifluoromethyl)quinazolin-2(1H)-one
CID 150380887
(S)-4-(3-(methylamino)pyrrolidin-1-yl)-1-(o-tolyl)-7-(trifluoromethyl)-quinazolin-2(1H)-one
CID 150613022
4-((1,3-difluoropropan-2-yl)amino)-1-phenyl-7-(trifluoromethyl)quinazolin-2(1H)-one
CID 150615619
4-((2-methoxyethyl)amino)-1-phenyl-7-(trifluoromethyl)quinazolin-2(1H)-one
CID 150809357
4(((2,2-difluorocyclopropyl)methyl)-amino)-1-phenyl-7-(trifluoromethyl)-quinazolin-2(1H)-one
CID 150829561
4-(((1S,2R)-2-fluorocyclopropyl)amino)-1-(o-tolyl)-7-(trifluoromethyl)-quinazolin-2(1H)-one
CID 151063688

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-1,6,7-trimethylquinazolin-2-one?
The IUPAC name of 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-1,6,7-trimethylquinazolin-2-one (CID 163257370) is 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-1,6,7-trimethylquinazolin-2-one.
What is the SMILES notation for 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-1,6,7-trimethylquinazolin-2-one?
The canonical SMILES for 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-1,6,7-trimethylquinazolin-2-one is Cc1cc2c(NC(C)c3cc(N)cc(C(F)(F)F)c3)nc(=O)n(C)c2cc1C.
What is the InChIKey of 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-1,6,7-trimethylquinazolin-2-one?
The InChIKey is NOUAFZPANMEESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O/c1-10-5-16-17(6-11(10)2)27(4)19(28)26-18(16)25-12(3)13-7-14(20(21,22)23)9-15(24)8-13/h5-9,12H,24H2,1-4H3,(H,25,26,28).
What are the key properties of 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-1,6,7-trimethylquinazolin-2-one?
4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-1,6,7-trimethylquinazolin-2-one has a molecular weight of 390.41 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-1,6,7-trimethylquinazolin-2-one is sourced from PubChem (CID 163257370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).