3-(2-but-2-ynoxy-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C16H12ClF3N2O3 — CID 57052429

IUPAC3-(2-but-2-ynoxy-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCC#CCOc1cc(Cl)ccc1-n1c(=O)cc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C16H12ClF3N2O3/c1-3-4-7-25-12-8-10(17)5-6-11(12)22-14(23)9-13(16(18,19)20)21(2)15(22)24/h5-6,8-9H,7H2,1-2H3
InChIKeyLTKOJSJTLJSXAP-UHFFFAOYSA-N
MW372.73 g/mol
LogP2.61
Rot. Bonds3

About 3-(2-but-2-ynoxy-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-(2-but-2-ynoxy-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 57052429) has the molecular formula C16H12ClF3N2O3 and a molecular weight of 372.73 g/mol. Its IUPAC name is 3-(2-but-2-ynoxy-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2-but-2-ynoxy-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID57052429
Molecular FormulaC16H12ClF3N2O3
Molecular Weight372.73 g/mol
Exact Mass372.05
IUPAC Name3-(2-but-2-ynoxy-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCC#CCOc1cc(Cl)ccc1-n1c(=O)cc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C16H12ClF3N2O3/c1-3-4-7-25-12-8-10(17)5-6-11(12)22-14(23)9-13(16(18,19)20)21(2)15(22)24/h5-6,8-9H,7H2,1-2H3
InChIKeyLTKOJSJTLJSXAP-UHFFFAOYSA-N
XLogP2.61
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.73
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2-but-2-ynoxy-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione with MolForge

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

Launch Full Analysis

Related Compounds

3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19975255
3-(4-chloro-2-fluoro-5-phenoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethane
CID 90890748
3-(2-fluoro-5-hydroxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 174383286
3-(4-chloro-2-fluoro-5-propylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 174518942
1-but-2-ynoxy-4-chloro-2-methoxybenzene
CID 131198166
3-[4-[(6-chloro-3-pyridinyl)methoxy]-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 23377289
[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl] N-methylcarbamate
CID 54176892
ethyl N-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]carbamate
CID 18960425
3-[2,4-dichloro-3-(trifluoromethylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 134093648
ethyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 12993856
2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-4-fluorophenoxy]acetic acid
CID 174178572
3-(5-amino-2,4-dichlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 18365916

Frequently Asked Questions

What is the IUPAC name of 3-(2-but-2-ynoxy-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(2-but-2-ynoxy-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 57052429) is 3-(2-but-2-ynoxy-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(2-but-2-ynoxy-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(2-but-2-ynoxy-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is CC#CCOc1cc(Cl)ccc1-n1c(=O)cc(C(F)(F)F)n(C)c1=O.
What is the InChIKey of 3-(2-but-2-ynoxy-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is LTKOJSJTLJSXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O3/c1-3-4-7-25-12-8-10(17)5-6-11(12)22-14(23)9-13(16(18,19)20)21(2)15(22)24/h5-6,8-9H,7H2,1-2H3.
What are the key properties of 3-(2-but-2-ynoxy-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-(2-but-2-ynoxy-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 372.73 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-but-2-ynoxy-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 57052429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).