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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Related Compounds

methyl 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate
CID 114213751
methyl 5-fluoro-2-methoxy-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
CID 67508524
propan-2-yl 2-methoxy-4-methylpyrimidine-5-carboxylate
CID 133059260
methyl 5-methoxy-2-methyl-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134670013
2-(3-methoxy-3-methylbutoxy)-4-methylpyrimidine-5-carboxylic acid
CID 106665179
methyl 2-(cyclopropanecarbonyl)-4-methylpyrimidine-5-carboxylate
CID 178165312
methyl 4-amino-2-(2,2-dimethylpropyl)pyrimidine-5-carboxylate
CID 116646618
5-methoxycarbonyl-2,6-dimethylpyridine-3-carboxylic acid
CID 68669960
methyl 2-(4-aminophenyl)-4-methylpyrimidine-5-carboxylate
CID 100802255
methyl 4-(difluoromethyl)-5-fluoro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 133103913
ethyl 4-methyl-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxylate
CID 83178372
methyl 2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 69039624

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).