ethyl 4-ethyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylate

C12H15F3N2O2 — CID 102972902

IUPACethyl 4-ethyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CCC(F)(F)F)nc1CC
InChIInChI=1S/C12H15F3N2O2/c1-3-9-8(11(18)19-4-2)7-16-10(17-9)5-6-12(13,14)15/h7H,3-6H2,1-2H3
InChIKeyOOMXNDFRIORWID-UHFFFAOYSA-N
MW276.26 g/mol
LogP2.71
Rot. Bonds5

About ethyl 4-ethyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylate

ethyl 4-ethyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylate (PubChem CID 102972902) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is ethyl 4-ethyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylate
PubChem CID102972902
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Nameethyl 4-ethyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CCC(F)(F)F)nc1CC
InChIInChI=1S/C12H15F3N2O2/c1-3-9-8(11(18)19-4-2)7-16-10(17-9)5-6-12(13,14)15/h7H,3-6H2,1-2H3
InChIKeyOOMXNDFRIORWID-UHFFFAOYSA-N
XLogP2.71
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-ethyl-2-(3-methylbutyl)pyrimidine-5-carboxylate
CID 102972892
ethyl 2-[2-(diethylamino)ethyl]-4-ethylpyrimidine-5-carboxylate
CID 102972785
ethyl 4-ethyl-2-[2-(2-methoxyethoxy)ethyl]pyrimidine-5-carboxylate
CID 102972911
ethyl 4-(chloromethyl)-2-(2,2,2-trifluoroethyl)pyrimidine-5-carboxylate
CID 102973367
4-propyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylic acid
CID 79964753
ethyl 4-ethyl-2-(2-methoxypropyl)pyrimidine-5-carboxylate
CID 102972907
ethyl 2-[2-(dimethylamino)ethyl]-4-propylpyrimidine-5-carboxylate
CID 102972759
ethyl 4-ethyl-2-(phenylmethoxymethyl)pyrimidine-5-carboxylate
CID 165448403
ethyl 4-ethyl-2-(pyridin-2-ylmethyl)pyrimidine-5-carboxylate
CID 102972840
ethyl 2-(diethylamino)-4-ethylpyrimidine-5-carboxylate
CID 102972867
ethyl 4-(chloromethyl)-2-(methylsulfanylmethyl)pyrimidine-5-carboxylate
CID 102973418
ethyl 2-cyclopropyl-4-ethylpyrimidine-5-carboxylate
CID 102972801

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-ethyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylate (CID 102972902) is ethyl 4-ethyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-ethyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(CCC(F)(F)F)nc1CC.
What is the InChIKey of ethyl 4-ethyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylate?
The InChIKey is OOMXNDFRIORWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-3-9-8(11(18)19-4-2)7-16-10(17-9)5-6-12(13,14)15/h7H,3-6H2,1-2H3.
What are the key properties of ethyl 4-ethyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylate?
ethyl 4-ethyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylate has a molecular weight of 276.26 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 102972902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).