1-(3-aminophenyl)-4-(dimethylamino)-7-(trifluoromethyl)quinazolin-2-one

C17H15F3N4O — CID 169238126

IUPAC1-(3-aminophenyl)-4-(dimethylamino)-7-(trifluoromethyl)quinazolin-2-one
SMILESCN(C)c1nc(=O)n(-c2cccc(N)c2)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C17H15F3N4O/c1-23(2)15-13-7-6-10(17(18,19)20)8-14(13)24(16(25)22-15)12-5-3-4-11(21)9-12/h3-9H,21H2,1-2H3
InChIKeyMOVPFPGYCONCIJ-UHFFFAOYSA-N
MW348.33 g/mol
LogP3.05
Rot. Bonds2

About 1-(3-aminophenyl)-4-(dimethylamino)-7-(trifluoromethyl)quinazolin-2-one

1-(3-aminophenyl)-4-(dimethylamino)-7-(trifluoromethyl)quinazolin-2-one (PubChem CID 169238126) has the molecular formula C17H15F3N4O and a molecular weight of 348.33 g/mol. Its IUPAC name is 1-(3-aminophenyl)-4-(dimethylamino)-7-(trifluoromethyl)quinazolin-2-one.

Molecular Properties

Compound Name1-(3-aminophenyl)-4-(dimethylamino)-7-(trifluoromethyl)quinazolin-2-one
PubChem CID169238126
Molecular FormulaC17H15F3N4O
Molecular Weight348.33 g/mol
Exact Mass348.12
IUPAC Name1-(3-aminophenyl)-4-(dimethylamino)-7-(trifluoromethyl)quinazolin-2-one
SMILESCN(C)c1nc(=O)n(-c2cccc(N)c2)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C17H15F3N4O/c1-23(2)15-13-7-6-10(17(18,19)20)8-14(13)24(16(25)22-15)12-5-3-4-11(21)9-12/h3-9H,21H2,1-2H3
InChIKeyMOVPFPGYCONCIJ-UHFFFAOYSA-N
XLogP3.05
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-4-(dimethylamino)-7-(trifluoromethyl)quinazolin-2-one?
The IUPAC name of 1-(3-aminophenyl)-4-(dimethylamino)-7-(trifluoromethyl)quinazolin-2-one (CID 169238126) is 1-(3-aminophenyl)-4-(dimethylamino)-7-(trifluoromethyl)quinazolin-2-one.
What is the SMILES notation for 1-(3-aminophenyl)-4-(dimethylamino)-7-(trifluoromethyl)quinazolin-2-one?
The canonical SMILES for 1-(3-aminophenyl)-4-(dimethylamino)-7-(trifluoromethyl)quinazolin-2-one is CN(C)c1nc(=O)n(-c2cccc(N)c2)c2cc(C(F)(F)F)ccc12.
What is the InChIKey of 1-(3-aminophenyl)-4-(dimethylamino)-7-(trifluoromethyl)quinazolin-2-one?
The InChIKey is MOVPFPGYCONCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O/c1-23(2)15-13-7-6-10(17(18,19)20)8-14(13)24(16(25)22-15)12-5-3-4-11(21)9-12/h3-9H,21H2,1-2H3.
What are the key properties of 1-(3-aminophenyl)-4-(dimethylamino)-7-(trifluoromethyl)quinazolin-2-one?
1-(3-aminophenyl)-4-(dimethylamino)-7-(trifluoromethyl)quinazolin-2-one has a molecular weight of 348.33 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-4-(dimethylamino)-7-(trifluoromethyl)quinazolin-2-one is sourced from PubChem (CID 169238126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).