ethyl 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidine-2-carboxylate

C13H17F3N4O2 — CID 126835928

IUPACethyl 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nccc(NC2CCN(CC(F)(F)F)C2)n1
InChIInChI=1S/C13H17F3N4O2/c1-2-22-12(21)11-17-5-3-10(19-11)18-9-4-6-20(7-9)8-13(14,15)16/h3,5,9H,2,4,6-8H2,1H3,(H,17,18,19)
InChIKeyGLCOGUFQUQUJLP-UHFFFAOYSA-N
MW318.30 g/mol
LogP1.70
Rot. Bonds5

About ethyl 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidine-2-carboxylate

ethyl 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidine-2-carboxylate (PubChem CID 126835928) has the molecular formula C13H17F3N4O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is ethyl 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidine-2-carboxylate
PubChem CID126835928
Molecular FormulaC13H17F3N4O2
Molecular Weight318.30 g/mol
Exact Mass318.13
IUPAC Nameethyl 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nccc(NC2CCN(CC(F)(F)F)C2)n1
InChIInChI=1S/C13H17F3N4O2/c1-2-22-12(21)11-17-5-3-10(19-11)18-9-4-6-20(7-9)8-13(14,15)16/h3,5,9H,2,4,6-8H2,1H3,(H,17,18,19)
InChIKeyGLCOGUFQUQUJLP-UHFFFAOYSA-N
XLogP1.70
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidine-2-carboxylate (CID 126835928) is ethyl 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidine-2-carboxylate is CCOC(=O)c1nccc(NC2CCN(CC(F)(F)F)C2)n1.
What is the InChIKey of ethyl 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidine-2-carboxylate?
The InChIKey is GLCOGUFQUQUJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O2/c1-2-22-12(21)11-17-5-3-10(19-11)18-9-4-6-20(7-9)8-13(14,15)16/h3,5,9H,2,4,6-8H2,1H3,(H,17,18,19).
What are the key properties of ethyl 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidine-2-carboxylate?
ethyl 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidine-2-carboxylate has a molecular weight of 318.30 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidine-2-carboxylate is sourced from PubChem (CID 126835928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).