ethyl 2-(2,2-dimethylcyclopropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate

C13H15F3N2O2 — CID 107925584

IUPACethyl 2-(2,2-dimethylcyclopropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C2CC2(C)C)nc1C(F)(F)F
InChIInChI=1S/C13H15F3N2O2/c1-4-20-11(19)7-6-17-10(8-5-12(8,2)3)18-9(7)13(14,15)16/h6,8H,4-5H2,1-3H3
InChIKeyVYIFQQYLXURPQC-UHFFFAOYSA-N
MW288.27 g/mol
LogP3.19
Rot. Bonds3

About ethyl 2-(2,2-dimethylcyclopropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate

ethyl 2-(2,2-dimethylcyclopropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 107925584) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is ethyl 2-(2,2-dimethylcyclopropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,2-dimethylcyclopropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID107925584
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Nameethyl 2-(2,2-dimethylcyclopropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C2CC2(C)C)nc1C(F)(F)F
InChIInChI=1S/C13H15F3N2O2/c1-4-20-11(19)7-6-17-10(8-5-12(8,2)3)18-9(7)13(14,15)16/h6,8H,4-5H2,1-3H3
InChIKeyVYIFQQYLXURPQC-UHFFFAOYSA-N
XLogP3.19
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(cyclopropylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 102972606
ethyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 58542568
ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 3522145
methyl 4-amino-2-(2,2-dimethylcyclopropyl)pyrimidine-5-carboxylate
CID 107924798
ethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 166415202
ethyl 3-amino-2-(trifluoromethyl)pyridine-4-carboxylate
CID 118704253
ethyl 2-(thiophen-2-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 102972564
ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 129078747
ethyl 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 134914820
ethyl 2-cyclopropyl-4-ethylpyrimidine-5-carboxylate
CID 102972801
ethyl 6-amino-5-iodo-2-(trifluoromethyl)pyridine-3-carboxylate
CID 118275238
ethyl 2-hydrazinyl-4-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylate
CID 21220651

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-dimethylcyclopropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(2,2-dimethylcyclopropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 107925584) is ethyl 2-(2,2-dimethylcyclopropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(2,2-dimethylcyclopropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(2,2-dimethylcyclopropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C2CC2(C)C)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-(2,2-dimethylcyclopropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is VYIFQQYLXURPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2/c1-4-20-11(19)7-6-17-10(8-5-12(8,2)3)18-9(7)13(14,15)16/h6,8H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(2,2-dimethylcyclopropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 2-(2,2-dimethylcyclopropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 288.27 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-dimethylcyclopropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 107925584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).