3-(4-chlorobenzene-5-id-1-yl)-1-ethyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten

C13H9ClF3N2O2W- — CID 59957616

IUPAC3-(4-chlorobenzene-5-id-1-yl)-1-ethyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten
SMILESCCn1c(C(F)(F)F)cc(=O)n(-c2c[c-]c(Cl)cc2)c1=O.[W]
InChIInChI=1S/C13H9ClF3N2O2.W/c1-2-18-10(13(15,16)17)7-11(20)19(12(18)21)9-5-3-8(14)4-6-9;/h3,5-7H,2H2,1H3;/q-1;
InChIKeyCOPRXSVMVFGSAM-UHFFFAOYSA-N
MW501.51 g/mol
LogP2.49
Rot. Bonds2

About 3-(4-chlorobenzene-5-id-1-yl)-1-ethyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten

3-(4-chlorobenzene-5-id-1-yl)-1-ethyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten (PubChem CID 59957616) has the molecular formula C13H9ClF3N2O2W- and a molecular weight of 501.51 g/mol. Its IUPAC name is 3-(4-chlorobenzene-5-id-1-yl)-1-ethyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten.

Molecular Properties

Compound Name3-(4-chlorobenzene-5-id-1-yl)-1-ethyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten
PubChem CID59957616
Molecular FormulaC13H9ClF3N2O2W-
Molecular Weight501.51 g/mol
Exact Mass500.98
IUPAC Name3-(4-chlorobenzene-5-id-1-yl)-1-ethyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten
SMILESCCn1c(C(F)(F)F)cc(=O)n(-c2c[c-]c(Cl)cc2)c1=O.[W]
InChIInChI=1S/C13H9ClF3N2O2.W/c1-2-18-10(13(15,16)17)7-11(20)19(12(18)21)9-5-3-8(14)4-6-9;/h3,5-7H,2H2,1H3;/q-1;
InChIKeyCOPRXSVMVFGSAM-UHFFFAOYSA-N
XLogP2.49
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobenzene-5-id-1-yl)-1-ethyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten?
The IUPAC name of 3-(4-chlorobenzene-5-id-1-yl)-1-ethyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten (CID 59957616) is 3-(4-chlorobenzene-5-id-1-yl)-1-ethyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten.
What is the SMILES notation for 3-(4-chlorobenzene-5-id-1-yl)-1-ethyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten?
The canonical SMILES for 3-(4-chlorobenzene-5-id-1-yl)-1-ethyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten is CCn1c(C(F)(F)F)cc(=O)n(-c2c[c-]c(Cl)cc2)c1=O.[W].
What is the InChIKey of 3-(4-chlorobenzene-5-id-1-yl)-1-ethyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten?
The InChIKey is COPRXSVMVFGSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N2O2.W/c1-2-18-10(13(15,16)17)7-11(20)19(12(18)21)9-5-3-8(14)4-6-9;/h3,5-7H,2H2,1H3;/q-1;.
What are the key properties of 3-(4-chlorobenzene-5-id-1-yl)-1-ethyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten?
3-(4-chlorobenzene-5-id-1-yl)-1-ethyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten has a molecular weight of 501.51 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobenzene-5-id-1-yl)-1-ethyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten is sourced from PubChem (CID 59957616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).