3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-ethyl-6-methylquinazolin-4-one

C17H13ClF3N3O — CID 52933882

IUPAC3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-ethyl-6-methylquinazolin-4-one
SMILESCCc1nc2ccc(C)cc2c(=O)n1-c1cc(C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C17H13ClF3N3O/c1-3-14-22-12-5-4-9(2)6-11(12)16(25)24(14)15-8-10(17(19,20)21)7-13(18)23-15/h4-8H,3H2,1-2H3
InChIKeyXPTDOTUJFGTLDF-UHFFFAOYSA-N
MW367.76 g/mol
LogP4.32
Rot. Bonds2

About 3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-ethyl-6-methylquinazolin-4-one

3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-ethyl-6-methylquinazolin-4-one (PubChem CID 52933882) has the molecular formula C17H13ClF3N3O and a molecular weight of 367.76 g/mol. Its IUPAC name is 3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-ethyl-6-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-ethyl-6-methylquinazolin-4-one
PubChem CID52933882
Molecular FormulaC17H13ClF3N3O
Molecular Weight367.76 g/mol
Exact Mass367.07
IUPAC Name3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-ethyl-6-methylquinazolin-4-one
SMILESCCc1nc2ccc(C)cc2c(=O)n1-c1cc(C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C17H13ClF3N3O/c1-3-14-22-12-5-4-9(2)6-11(12)16(25)24(14)15-8-10(17(19,20)21)7-13(18)23-15/h4-8H,3H2,1-2H3
InChIKeyXPTDOTUJFGTLDF-UHFFFAOYSA-N
XLogP4.32
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.76
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-6-methyl-3-(2H-tetrazol-5-yl)quinazolin-4-one
CID 13267905
6-methyl-2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 134118287
3-ethyl-6-methylquinazolin-4-one
CID 70641598
2-chloro-6-(4-ethyl-3,5-dimethylpyrazol-1-yl)-4-(trifluoromethyl)pyridine
CID 102716261
2-ethyl-3-(2-fluorophenyl)-6-iodoquinazolin-4-one
CID 1290191
ethane;2-ethyl-3-(4-methylphenyl)quinazolin-4-one
CID 90844218
2-ethyl-6-iodo-3-[4-nitro-3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 1323130
3-cyclohexa-1,5-dien-1-yl-2-ethyl-6-fluoroquinazolin-4-one
CID 144872331
2-chloro-6-methyl-4-oxoquinazoline-3-carboxylic acid
CID 117264131
7-chloro-3-(2,6-dimethylphenyl)-2-ethyl-6-methylquinazolin-4-one
CID 162386036
1-chloro-7-methyl-3-(trifluoromethyl)naphthalene
CID 90487855
methyl 2-(2-chloro-6-methyl-4-oxoquinazolin-3-yl)acetate
CID 170904125

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-ethyl-6-methylquinazolin-4-one?
The IUPAC name of 3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-ethyl-6-methylquinazolin-4-one (CID 52933882) is 3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-ethyl-6-methylquinazolin-4-one.
What is the SMILES notation for 3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-ethyl-6-methylquinazolin-4-one?
The canonical SMILES for 3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-ethyl-6-methylquinazolin-4-one is CCc1nc2ccc(C)cc2c(=O)n1-c1cc(C(F)(F)F)cc(Cl)n1.
What is the InChIKey of 3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-ethyl-6-methylquinazolin-4-one?
The InChIKey is XPTDOTUJFGTLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O/c1-3-14-22-12-5-4-9(2)6-11(12)16(25)24(14)15-8-10(17(19,20)21)7-13(18)23-15/h4-8H,3H2,1-2H3.
What are the key properties of 3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-ethyl-6-methylquinazolin-4-one?
3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-ethyl-6-methylquinazolin-4-one has a molecular weight of 367.76 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-ethyl-6-methylquinazolin-4-one is sourced from PubChem (CID 52933882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).