methyl 4,6-dimethyl-2-(trifluoromethyl)pyrimidine-5-carboxylate

C9H9F3N2O2 — CID 68576045

IUPACmethyl 4,6-dimethyl-2-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)nc(C(F)(F)F)nc1C
InChIInChI=1S/C9H9F3N2O2/c1-4-6(7(15)16-3)5(2)14-8(13-4)9(10,11)12/h1-3H3
InChIKeyRRBGRGLHTHMURT-UHFFFAOYSA-N
MW234.18 g/mol
LogP1.90
Rot. Bonds1

About methyl 4,6-dimethyl-2-(trifluoromethyl)pyrimidine-5-carboxylate

methyl 4,6-dimethyl-2-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 68576045) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is methyl 4,6-dimethyl-2-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4,6-dimethyl-2-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID68576045
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Namemethyl 4,6-dimethyl-2-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)nc(C(F)(F)F)nc1C
InChIInChI=1S/C9H9F3N2O2/c1-4-6(7(15)16-3)5(2)14-8(13-4)9(10,11)12/h1-3H3
InChIKeyRRBGRGLHTHMURT-UHFFFAOYSA-N
XLogP1.90
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4,6-dimethyl-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 4,6-dimethyl-2-(trifluoromethyl)pyrimidine-5-carboxylate (CID 68576045) is methyl 4,6-dimethyl-2-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4,6-dimethyl-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4,6-dimethyl-2-(trifluoromethyl)pyrimidine-5-carboxylate is COC(=O)c1c(C)nc(C(F)(F)F)nc1C.
What is the InChIKey of methyl 4,6-dimethyl-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is RRBGRGLHTHMURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c1-4-6(7(15)16-3)5(2)14-8(13-4)9(10,11)12/h1-3H3.
What are the key properties of methyl 4,6-dimethyl-2-(trifluoromethyl)pyrimidine-5-carboxylate?
methyl 4,6-dimethyl-2-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 234.18 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,6-dimethyl-2-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 68576045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).