ethyl 3-[4-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-5-yl]propanoate

C11H12ClF3N2O2 — CID 10379842

IUPACethyl 3-[4-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-5-yl]propanoate
SMILESCCOC(=O)CCc1c(Cl)nc(C)nc1C(F)(F)F
InChIInChI=1S/C11H12ClF3N2O2/c1-3-19-8(18)5-4-7-9(11(13,14)15)16-6(2)17-10(7)12/h3-5H2,1-2H3
InChIKeyGYRMCDMVDJSNDE-UHFFFAOYSA-N
MW296.68 g/mol
LogP2.95
Rot. Bonds4

About ethyl 3-[4-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-5-yl]propanoate

ethyl 3-[4-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-5-yl]propanoate (PubChem CID 10379842) has the molecular formula C11H12ClF3N2O2 and a molecular weight of 296.68 g/mol. Its IUPAC name is ethyl 3-[4-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-5-yl]propanoate
PubChem CID10379842
Molecular FormulaC11H12ClF3N2O2
Molecular Weight296.68 g/mol
Exact Mass296.05
IUPAC Nameethyl 3-[4-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-5-yl]propanoate
SMILESCCOC(=O)CCc1c(Cl)nc(C)nc1C(F)(F)F
InChIInChI=1S/C11H12ClF3N2O2/c1-3-19-8(18)5-4-7-9(11(13,14)15)16-6(2)17-10(7)12/h3-5H2,1-2H3
InChIKeyGYRMCDMVDJSNDE-UHFFFAOYSA-N
XLogP2.95
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.68
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-5-yl]propanoate?
The IUPAC name of ethyl 3-[4-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-5-yl]propanoate (CID 10379842) is ethyl 3-[4-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-5-yl]propanoate?
The canonical SMILES for ethyl 3-[4-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-5-yl]propanoate is CCOC(=O)CCc1c(Cl)nc(C)nc1C(F)(F)F.
What is the InChIKey of ethyl 3-[4-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-5-yl]propanoate?
The InChIKey is GYRMCDMVDJSNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2O2/c1-3-19-8(18)5-4-7-9(11(13,14)15)16-6(2)17-10(7)12/h3-5H2,1-2H3.
What are the key properties of ethyl 3-[4-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-5-yl]propanoate?
ethyl 3-[4-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-5-yl]propanoate has a molecular weight of 296.68 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-5-yl]propanoate is sourced from PubChem (CID 10379842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).