3-[4-(methylamino)-2-oxo-7-(trifluoromethyl)quinazolin-1-yl]benzonitrile

C17H11F3N4O — CID 148743987

IUPAC3-[4-(methylamino)-2-oxo-7-(trifluoromethyl)quinazolin-1-yl]benzonitrile
SMILESCNc1nc(=O)n(-c2cccc(C#N)c2)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C17H11F3N4O/c1-22-15-13-6-5-11(17(18,19)20)8-14(13)24(16(25)23-15)12-4-2-3-10(7-12)9-21/h2-8H,1H3,(H,22,23,25)
InChIKeyODJZWVNRNKEOEF-UHFFFAOYSA-N
MW344.30 g/mol
LogP3.32
Rot. Bonds2

About 3-[4-(methylamino)-2-oxo-7-(trifluoromethyl)quinazolin-1-yl]benzonitrile

3-[4-(methylamino)-2-oxo-7-(trifluoromethyl)quinazolin-1-yl]benzonitrile (PubChem CID 148743987) has the molecular formula C17H11F3N4O and a molecular weight of 344.30 g/mol. Its IUPAC name is 3-[4-(methylamino)-2-oxo-7-(trifluoromethyl)quinazolin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(methylamino)-2-oxo-7-(trifluoromethyl)quinazolin-1-yl]benzonitrile
PubChem CID148743987
Molecular FormulaC17H11F3N4O
Molecular Weight344.30 g/mol
Exact Mass344.09
IUPAC Name3-[4-(methylamino)-2-oxo-7-(trifluoromethyl)quinazolin-1-yl]benzonitrile
SMILESCNc1nc(=O)n(-c2cccc(C#N)c2)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C17H11F3N4O/c1-22-15-13-6-5-11(17(18,19)20)8-14(13)24(16(25)23-15)12-4-2-3-10(7-12)9-21/h2-8H,1H3,(H,22,23,25)
InChIKeyODJZWVNRNKEOEF-UHFFFAOYSA-N
XLogP3.32
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-(methylamino)-2-oxo-7-(trifluoromethyl)quinazolin-1-yl]benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylamino)-2-oxo-7-(trifluoromethyl)quinazolin-1-yl]benzonitrile?
The IUPAC name of 3-[4-(methylamino)-2-oxo-7-(trifluoromethyl)quinazolin-1-yl]benzonitrile (CID 148743987) is 3-[4-(methylamino)-2-oxo-7-(trifluoromethyl)quinazolin-1-yl]benzonitrile.
What is the SMILES notation for 3-[4-(methylamino)-2-oxo-7-(trifluoromethyl)quinazolin-1-yl]benzonitrile?
The canonical SMILES for 3-[4-(methylamino)-2-oxo-7-(trifluoromethyl)quinazolin-1-yl]benzonitrile is CNc1nc(=O)n(-c2cccc(C#N)c2)c2cc(C(F)(F)F)ccc12.
What is the InChIKey of 3-[4-(methylamino)-2-oxo-7-(trifluoromethyl)quinazolin-1-yl]benzonitrile?
The InChIKey is ODJZWVNRNKEOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O/c1-22-15-13-6-5-11(17(18,19)20)8-14(13)24(16(25)23-15)12-4-2-3-10(7-12)9-21/h2-8H,1H3,(H,22,23,25).
What are the key properties of 3-[4-(methylamino)-2-oxo-7-(trifluoromethyl)quinazolin-1-yl]benzonitrile?
3-[4-(methylamino)-2-oxo-7-(trifluoromethyl)quinazolin-1-yl]benzonitrile has a molecular weight of 344.30 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylamino)-2-oxo-7-(trifluoromethyl)quinazolin-1-yl]benzonitrile is sourced from PubChem (CID 148743987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).