ethyl 4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylate

C11H11F5N2O2 — CID 58542580

IUPACethyl 4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(C(F)(F)C(F)(F)F)nc1C
InChIInChI=1S/C11H11F5N2O2/c1-4-20-8(19)7-5(2)17-9(18-6(7)3)10(12,13)11(14,15)16/h4H2,1-3H3
InChIKeyYBAJPOCDPOSGIW-UHFFFAOYSA-N
MW298.21 g/mol
LogP2.92
Rot. Bonds3

About ethyl 4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylate

ethyl 4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylate (PubChem CID 58542580) has the molecular formula C11H11F5N2O2 and a molecular weight of 298.21 g/mol. Its IUPAC name is ethyl 4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylate
PubChem CID58542580
Molecular FormulaC11H11F5N2O2
Molecular Weight298.21 g/mol
Exact Mass298.07
IUPAC Nameethyl 4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(C(F)(F)C(F)(F)F)nc1C
InChIInChI=1S/C11H11F5N2O2/c1-4-20-8(19)7-5(2)17-9(18-6(7)3)10(12,13)11(14,15)16/h4H2,1-3H3
InChIKeyYBAJPOCDPOSGIW-UHFFFAOYSA-N
XLogP2.92
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylate (CID 58542580) is ethyl 4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(C(F)(F)C(F)(F)F)nc1C.
What is the InChIKey of ethyl 4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylate?
The InChIKey is YBAJPOCDPOSGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F5N2O2/c1-4-20-8(19)7-5(2)17-9(18-6(7)3)10(12,13)11(14,15)16/h4H2,1-3H3.
What are the key properties of ethyl 4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylate?
ethyl 4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylate has a molecular weight of 298.21 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 58542580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).