6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine

C21H17F3N4O — CID 16759568

IUPAC6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
SMILESCc1noc(C)c1-c1ccc2ncnc(NCc3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C21H17F3N4O/c1-12-19(13(2)29-28-12)15-6-7-18-17(9-15)20(27-11-26-18)25-10-14-4-3-5-16(8-14)21(22,23)24/h3-9,11H,10H2,1-2H3,(H,25,26,27)
InChIKeyJEDSBKWPRAXNJS-UHFFFAOYSA-N
MW398.39 g/mol
LogP5.53
Rot. Bonds4

About 6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine

6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine (PubChem CID 16759568) has the molecular formula C21H17F3N4O and a molecular weight of 398.39 g/mol. Its IUPAC name is 6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
PubChem CID16759568
Molecular FormulaC21H17F3N4O
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
SMILESCc1noc(C)c1-c1ccc2ncnc(NCc3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C21H17F3N4O/c1-12-19(13(2)29-28-12)15-6-7-18-17(9-15)20(27-11-26-18)25-10-14-4-3-5-16(8-14)21(22,23)24/h3-9,11H,10H2,1-2H3,(H,25,26,27)
InChIKeyJEDSBKWPRAXNJS-UHFFFAOYSA-N
XLogP5.53
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.39
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
The IUPAC name of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine (CID 16759568) is 6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine.
What is the SMILES notation for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
The canonical SMILES for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine is Cc1noc(C)c1-c1ccc2ncnc(NCc3cccc(C(F)(F)F)c3)c2c1.
What is the InChIKey of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
The InChIKey is JEDSBKWPRAXNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O/c1-12-19(13(2)29-28-12)15-6-7-18-17(9-15)20(27-11-26-18)25-10-14-4-3-5-16(8-14)21(22,23)24/h3-9,11H,10H2,1-2H3,(H,25,26,27).
What are the key properties of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine has a molecular weight of 398.39 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine is sourced from PubChem (CID 16759568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).