5,6-dimethyl-4-(trifluoromethyl)-3H-quinazolin-2-one

C11H9F3N2O — CID 59057775

IUPAC5,6-dimethyl-4-(trifluoromethyl)-3H-quinazolin-2-one
SMILESCc1ccc2nc(=O)[nH]c(C(F)(F)F)c2c1C
InChIInChI=1S/C11H9F3N2O/c1-5-3-4-7-8(6(5)2)9(11(12,13)14)16-10(17)15-7/h3-4H,1-2H3,(H,15,16,17)
InChIKeyPKCNMZTYRRWTSO-UHFFFAOYSA-N
MW242.20 g/mol
LogP2.56
Rot. Bonds

About 5,6-dimethyl-4-(trifluoromethyl)-3H-quinazolin-2-one

5,6-dimethyl-4-(trifluoromethyl)-3H-quinazolin-2-one (PubChem CID 59057775) has the molecular formula C11H9F3N2O and a molecular weight of 242.20 g/mol. Its IUPAC name is 5,6-dimethyl-4-(trifluoromethyl)-3H-quinazolin-2-one.

Molecular Properties

Compound Name5,6-dimethyl-4-(trifluoromethyl)-3H-quinazolin-2-one
PubChem CID59057775
Molecular FormulaC11H9F3N2O
Molecular Weight242.20 g/mol
Exact Mass242.07
IUPAC Name5,6-dimethyl-4-(trifluoromethyl)-3H-quinazolin-2-one
SMILESCc1ccc2nc(=O)[nH]c(C(F)(F)F)c2c1C
InChIInChI=1S/C11H9F3N2O/c1-5-3-4-7-8(6(5)2)9(11(12,13)14)16-10(17)15-7/h3-4H,1-2H3,(H,15,16,17)
InChIKeyPKCNMZTYRRWTSO-UHFFFAOYSA-N
XLogP2.56
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-4-(trifluoromethyl)-3H-quinazolin-2-one?
The IUPAC name of 5,6-dimethyl-4-(trifluoromethyl)-3H-quinazolin-2-one (CID 59057775) is 5,6-dimethyl-4-(trifluoromethyl)-3H-quinazolin-2-one.
What is the SMILES notation for 5,6-dimethyl-4-(trifluoromethyl)-3H-quinazolin-2-one?
The canonical SMILES for 5,6-dimethyl-4-(trifluoromethyl)-3H-quinazolin-2-one is Cc1ccc2nc(=O)[nH]c(C(F)(F)F)c2c1C.
What is the InChIKey of 5,6-dimethyl-4-(trifluoromethyl)-3H-quinazolin-2-one?
The InChIKey is PKCNMZTYRRWTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O/c1-5-3-4-7-8(6(5)2)9(11(12,13)14)16-10(17)15-7/h3-4H,1-2H3,(H,15,16,17).
What are the key properties of 5,6-dimethyl-4-(trifluoromethyl)-3H-quinazolin-2-one?
5,6-dimethyl-4-(trifluoromethyl)-3H-quinazolin-2-one has a molecular weight of 242.20 g/mol, XLogP of 2.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-4-(trifluoromethyl)-3H-quinazolin-2-one is sourced from PubChem (CID 59057775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).