methyl 4-methyl-2-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylate

C9H9F3N2O3 — CID 22832003

IUPACmethyl 4-methyl-2-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(OCC(F)(F)F)nc1C
InChIInChI=1S/C9H9F3N2O3/c1-5-6(7(15)16-2)3-13-8(14-5)17-4-9(10,11)12/h3H,4H2,1-2H3
InChIKeyBMYSIUMWSKJFJV-UHFFFAOYSA-N
MW250.18 g/mol
LogP1.51
Rot. Bonds3

About methyl 4-methyl-2-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylate

methyl 4-methyl-2-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylate (PubChem CID 22832003) has the molecular formula C9H9F3N2O3 and a molecular weight of 250.18 g/mol. Its IUPAC name is methyl 4-methyl-2-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylate
PubChem CID22832003
Molecular FormulaC9H9F3N2O3
Molecular Weight250.18 g/mol
Exact Mass250.06
IUPAC Namemethyl 4-methyl-2-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(OCC(F)(F)F)nc1C
InChIInChI=1S/C9H9F3N2O3/c1-5-6(7(15)16-2)3-13-8(14-5)17-4-9(10,11)12/h3H,4H2,1-2H3
InChIKeyBMYSIUMWSKJFJV-UHFFFAOYSA-N
XLogP1.51
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-methyl-2-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylate (CID 22832003) is methyl 4-methyl-2-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-methyl-2-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylate is COC(=O)c1cnc(OCC(F)(F)F)nc1C.
What is the InChIKey of methyl 4-methyl-2-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylate?
The InChIKey is BMYSIUMWSKJFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3/c1-5-6(7(15)16-2)3-13-8(14-5)17-4-9(10,11)12/h3H,4H2,1-2H3.
What are the key properties of methyl 4-methyl-2-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylate?
methyl 4-methyl-2-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylate has a molecular weight of 250.18 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylate is sourced from PubChem (CID 22832003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).