ethyl 4-(trifluoromethyl)pyrimidine-5-carboxylate

C8H7F3N2O2 — CID 22744070

IUPACethyl 4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1C(F)(F)F
InChIInChI=1S/C8H7F3N2O2/c1-2-15-7(14)5-3-12-4-13-6(5)8(9,10)11/h3-4H,2H2,1H3
InChIKeyMXCQFZJBUCRYHU-UHFFFAOYSA-N
MW220.15 g/mol
LogP1.67
Rot. Bonds2

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

ethyl 4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 22744070) has the molecular formula C8H7F3N2O2 and a molecular weight of 220.15 g/mol. Its IUPAC name is ethyl 4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID22744070
Molecular FormulaC8H7F3N2O2
Molecular Weight220.15 g/mol
Exact Mass220.05
IUPAC Nameethyl 4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1C(F)(F)F
InChIInChI=1S/C8H7F3N2O2/c1-2-15-7(14)5-3-12-4-13-6(5)8(9,10)11/h3-4H,2H2,1H3
InChIKeyMXCQFZJBUCRYHU-UHFFFAOYSA-N
XLogP1.67
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-amino-4-(trifluoromethyl)-5-pyrimidinecarboxylate
CID 2737153
Ethyl-2-methylthio-4-methyl-5-pyrimidine carboxylate
CID 188208
Methyl 4-methyl-2-(methylthio)pyrimidine-5-carboxylate
CID 3343807
2-[Methyl(2,5-dioxo-3-methyl-3-pyrroline-1-yl)amino]-4-(trifluoromethyl)-5-pyrimidinecarboxylic acid ethyl ester
CID 44320323
Methyl 2-morpholin-4-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808130
2-Amino-4-methylpyrimidine-5-carboxylic acid
CID 3156772
4,5-Diethyl pyrimidine-4,5-dicarboxylate
CID 13000769
Ethyl 2-chloro-4-methylpyrimidine-5-carboxylate
CID 21220624
4-Methyl-5-pyrimidinecarboxylic acid
CID 14922219
Ethyl 2-[acetyl-(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 44320324
Ethyl 2-[methylcarbamoyl-(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 44320354
Ethyl 2-[ethoxycarbonyl-(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 44320370

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 22744070) is ethyl 4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cncnc1C(F)(F)F.
What is the InChIKey of ethyl 4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is MXCQFZJBUCRYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O2/c1-2-15-7(14)5-3-12-4-13-6(5)8(9,10)11/h3-4H,2H2,1H3.
What are the key properties of ethyl 4-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 220.15 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 22744070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).