ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate

C14H11F3N2O2 — CID 3522145

IUPACethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C14H11F3N2O2/c1-2-21-13(20)10-8-18-12(9-6-4-3-5-7-9)19-11(10)14(15,16)17/h3-8H,2H2,1H3
InChIKeyOCELIATZYRALPP-UHFFFAOYSA-N
MW296.25 g/mol
LogP3.34
Rot. Bonds3

About ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate

ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 3522145) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID3522145
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Nameethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C14H11F3N2O2/c1-2-21-13(20)10-8-18-12(9-6-4-3-5-7-9)19-11(10)14(15,16)17/h3-8H,2H2,1H3
InChIKeyOCELIATZYRALPP-UHFFFAOYSA-N
XLogP3.34
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylate
CID 1474616
ethyl 4-(2,5-dihydropyrrol-1-yl)-2-phenylpyrimidine-5-carboxylate
CID 59517593
ethyl 2-(thiophen-2-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 102972564
ethyl 8-phenyl-2-(trifluoromethyl)-1,7-naphthyridine-3-carboxylate
CID 68787542
ethyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 58542568
ethyl 2-(4-methyl-2-phenylpyrimidin-5-yl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 162537231
ethyl 4-(2-aminoanilino)-2-phenylpyrimidine-5-carboxylate
CID 20554387
ethyl 4-(N-amino-2-methylanilino)-2-phenylpyrimidine-5-carboxylate
CID 70560867
ethyl 4-(4-methoxyanilino)-2-phenylpyrimidine-5-carboxylate
CID 756815
ethyl 2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxylate
CID 1474606
ethyl 2-methyl-4-phenylpyrimidine-5-carboxylate
CID 14639215
ethyl 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 22714274

Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 3522145) is ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is OCELIATZYRALPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c1-2-21-13(20)10-8-18-12(9-6-4-3-5-7-9)19-11(10)14(15,16)17/h3-8H,2H2,1H3.
What are the key properties of ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 296.25 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 3522145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).