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

C14H11F3IN2O2W- — CID 59972583

IUPAC3-[4-(iodomethyl)-2-methylbenzene-5-id-1-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten
SMILESCc1cc(CI)[c-]cc1-n1c(=O)cc(C(F)(F)F)n(C)c1=O.[W]
InChIInChI=1S/C14H11F3IN2O2.W/c1-8-5-9(7-18)3-4-10(8)20-12(21)6-11(14(15,16)17)19(2)13(20)22;/h4-6H,7H2,1-2H3;/q-1;
InChIKeySKYLNYSIAIVTPA-UHFFFAOYSA-N
MW606.99 g/mol
LogP2.60
Rot. Bonds2

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

3-[4-(iodomethyl)-2-methylbenzene-5-id-1-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten (PubChem CID 59972583) has the molecular formula C14H11F3IN2O2W- and a molecular weight of 606.99 g/mol. Its IUPAC name is 3-[4-(iodomethyl)-2-methylbenzene-5-id-1-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten.

Molecular Properties

Compound Name3-[4-(iodomethyl)-2-methylbenzene-5-id-1-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten
PubChem CID59972583
Molecular FormulaC14H11F3IN2O2W-
Molecular Weight606.99 g/mol
Exact Mass606.93
IUPAC Name3-[4-(iodomethyl)-2-methylbenzene-5-id-1-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten
SMILESCc1cc(CI)[c-]cc1-n1c(=O)cc(C(F)(F)F)n(C)c1=O.[W]
InChIInChI=1S/C14H11F3IN2O2.W/c1-8-5-9(7-18)3-4-10(8)20-12(21)6-11(14(15,16)17)19(2)13(20)22;/h4-6H,7H2,1-2H3;/q-1;
InChIKeySKYLNYSIAIVTPA-UHFFFAOYSA-N
XLogP2.60
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.99
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Chloro-2-methylbenzene-5-id-1-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten
CID 59957660
1,6-Dimethyl-4-(trifluoromethyl)pyridin-2-one;3-iodo-1,6-dimethyl-4-(trifluoromethyl)pyridin-2-one
CID 158664381
1,4-Dimethyl-6-(trifluoromethyl)pyridin-2-one;3-iodo-1,4-dimethyl-6-(trifluoromethyl)pyridin-2-one
CID 159460775
3-(4-Chloro-2-methylbenzene-5-id-1-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten(2+)
CID 20657567
1,3-Dimethyl-6-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]pyrimidine-2,4-dione
CID 24239419
3-(2,4-Dimethylbenzene-5-id-1-yl)-1,6-dimethylpyrimidine-2,4-dione;yttrium
CID 59873183
3-(2,4-Dimethylbenzene-5-id-1-yl)-1,6-dimethylpyrimidine-2,4-dione;yttrium(3+)
CID 23380311

Frequently Asked Questions

What is the IUPAC name of 3-[4-(iodomethyl)-2-methylbenzene-5-id-1-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten?
The IUPAC name of 3-[4-(iodomethyl)-2-methylbenzene-5-id-1-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten (CID 59972583) is 3-[4-(iodomethyl)-2-methylbenzene-5-id-1-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten.
What is the SMILES notation for 3-[4-(iodomethyl)-2-methylbenzene-5-id-1-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten?
The canonical SMILES for 3-[4-(iodomethyl)-2-methylbenzene-5-id-1-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten is Cc1cc(CI)[c-]cc1-n1c(=O)cc(C(F)(F)F)n(C)c1=O.[W].
What is the InChIKey of 3-[4-(iodomethyl)-2-methylbenzene-5-id-1-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten?
The InChIKey is SKYLNYSIAIVTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3IN2O2.W/c1-8-5-9(7-18)3-4-10(8)20-12(21)6-11(14(15,16)17)19(2)13(20)22;/h4-6H,7H2,1-2H3;/q-1;.
What are the key properties of 3-[4-(iodomethyl)-2-methylbenzene-5-id-1-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten?
3-[4-(iodomethyl)-2-methylbenzene-5-id-1-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten has a molecular weight of 606.99 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(iodomethyl)-2-methylbenzene-5-id-1-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten is sourced from PubChem (CID 59972583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).