3-(4-chloro-2-methylbenzene-5-id-1-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten

C13H9ClF3N2O2W- — CID 59957660

IUPAC3-(4-chloro-2-methylbenzene-5-id-1-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten
SMILESCc1cc(Cl)[c-]cc1-n1c(=O)cc(C(F)(F)F)n(C)c1=O.[W]
InChIInChI=1S/C13H9ClF3N2O2.W/c1-7-5-8(14)3-4-9(7)19-11(20)6-10(13(15,16)17)18(2)12(19)21;/h4-6H,1-2H3;/q-1;
InChIKeyBLGOHOYVCVNVKE-UHFFFAOYSA-N
MW501.51 g/mol
LogP2.31
Rot. Bonds1

About 3-(4-chloro-2-methylbenzene-5-id-1-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten

3-(4-chloro-2-methylbenzene-5-id-1-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten (PubChem CID 59957660) has the molecular formula C13H9ClF3N2O2W- and a molecular weight of 501.51 g/mol. Its IUPAC name is 3-(4-chloro-2-methylbenzene-5-id-1-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten.

Molecular Properties

Compound Name3-(4-chloro-2-methylbenzene-5-id-1-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten
PubChem CID59957660
Molecular FormulaC13H9ClF3N2O2W-
Molecular Weight501.51 g/mol
Exact Mass500.98
IUPAC Name3-(4-chloro-2-methylbenzene-5-id-1-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten
SMILESCc1cc(Cl)[c-]cc1-n1c(=O)cc(C(F)(F)F)n(C)c1=O.[W]
InChIInChI=1S/C13H9ClF3N2O2.W/c1-7-5-8(14)3-4-9(7)19-11(20)6-10(13(15,16)17)18(2)12(19)21;/h4-6H,1-2H3;/q-1;
InChIKeyBLGOHOYVCVNVKE-UHFFFAOYSA-N
XLogP2.31
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 52.31
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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Related Compounds

3-(4-Chlorobenzene-5-id-1-yl)-1-ethyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten
CID 59957616
3-(4-Chlorobenzene-5-id-1-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten
CID 59957621
3-(4-Chloro-2-fluorobenzene-5-id-1-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten
CID 59957661
3-(4-Chloro-2-fluorobenzene-5-id-1-yl)-1-(difluoromethyl)-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten
CID 59957665
3-(4-Chloro-2-fluorobenzene-5-id-1-yl)-1-ethyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten
CID 59957666
3-[4-(Iodomethyl)-2-methylbenzene-5-id-1-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten
CID 59972583
3-[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienyl]-1-methyl-6-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]pyrimidine-2,4-dione
CID 130182837
3-(4-Chloro-2-fluorobenzene-5-id-1-yl)-1-ethyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidine-2,4-dione;tungsten
CID 145813472
3-(4-Chloro-2-fluorobenzene-5-id-1-yl)-1-methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidine-2,4-dione;tungsten
CID 145813474
3-(4-Chloro-2-fluorobenzene-5-id-1-yl)-1-(difluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)pyrimidine-2,4-dione;tungsten
CID 145813476
3-(4-Chlorobenzene-5-id-1-yl)-1-methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidine-2,4-dione;tungsten
CID 145813479
3-(4-Chlorobenzene-5-id-1-yl)-1-ethyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidine-2,4-dione;tungsten
CID 145813481

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methylbenzene-5-id-1-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten?
The IUPAC name of 3-(4-chloro-2-methylbenzene-5-id-1-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten (CID 59957660) is 3-(4-chloro-2-methylbenzene-5-id-1-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten.
What is the SMILES notation for 3-(4-chloro-2-methylbenzene-5-id-1-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten?
The canonical SMILES for 3-(4-chloro-2-methylbenzene-5-id-1-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten is Cc1cc(Cl)[c-]cc1-n1c(=O)cc(C(F)(F)F)n(C)c1=O.[W].
What is the InChIKey of 3-(4-chloro-2-methylbenzene-5-id-1-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten?
The InChIKey is BLGOHOYVCVNVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N2O2.W/c1-7-5-8(14)3-4-9(7)19-11(20)6-10(13(15,16)17)18(2)12(19)21;/h4-6H,1-2H3;/q-1;.
What are the key properties of 3-(4-chloro-2-methylbenzene-5-id-1-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten?
3-(4-chloro-2-methylbenzene-5-id-1-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten has a molecular weight of 501.51 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methylbenzene-5-id-1-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten is sourced from PubChem (CID 59957660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).