diethyl 2-[2-(trifluoromethyl)pyrimidin-4-yl]propanedioate

C12H13F3N2O4 — CID 121256247

IUPACdiethyl 2-[2-(trifluoromethyl)pyrimidin-4-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C12H13F3N2O4/c1-3-20-9(18)8(10(19)21-4-2)7-5-6-16-11(17-7)12(13,14)15/h5-6,8H,3-4H2,1-2H3
InChIKeyYHMAZQIEIQTZMC-UHFFFAOYSA-N
MW306.24 g/mol
LogP1.71
Rot. Bonds5

About diethyl 2-[2-(trifluoromethyl)pyrimidin-4-yl]propanedioate

diethyl 2-[2-(trifluoromethyl)pyrimidin-4-yl]propanedioate (PubChem CID 121256247) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is diethyl 2-[2-(trifluoromethyl)pyrimidin-4-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(trifluoromethyl)pyrimidin-4-yl]propanedioate
PubChem CID121256247
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Namediethyl 2-[2-(trifluoromethyl)pyrimidin-4-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C12H13F3N2O4/c1-3-20-9(18)8(10(19)21-4-2)7-5-6-16-11(17-7)12(13,14)15/h5-6,8H,3-4H2,1-2H3
InChIKeyYHMAZQIEIQTZMC-UHFFFAOYSA-N
XLogP1.71
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-(2-chloropyrimidin-4-yl)acetate
CID 83814915
Sodium 2-methyl-2-(pyrimidin-4-yl)propanoate
CID 137704115
Lithium(1+) 2-(pyrimidin-4-yl)propanoate
CID 165941279
2-(Pyrimidin-4-yl)propanoic acid
CID 82417173
3-O-tert-butyl 1-O-methyl 2-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]propanedioate
CID 67270999
(S)-methyl 2-(tert-butoxycarbonyl)-3-(2-(trifluoromethyl)pyrimidin-4-yl)propanoate
CID 67271000
Ethyl 2-(5-fluoropyrimidin-4-yl)propanoate
CID 67382654
Diethyl 2-(5-fluoropyrimidin-4-yl)malonate
CID 67382762
2-Ethyl-2-(2-ethyl-5-fluoropyrimidin-4-yl)propanedioic acid
CID 67382767
Ethyl 2-(5-fluoropyrimidin-4-yl)acetate
CID 68235727
Ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]butanoate
CID 68846459
2-(5-Fluoropyrimidin-4-yl)propanedioic acid
CID 71205448

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(trifluoromethyl)pyrimidin-4-yl]propanedioate?
The IUPAC name of diethyl 2-[2-(trifluoromethyl)pyrimidin-4-yl]propanedioate (CID 121256247) is diethyl 2-[2-(trifluoromethyl)pyrimidin-4-yl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(trifluoromethyl)pyrimidin-4-yl]propanedioate?
The canonical SMILES for diethyl 2-[2-(trifluoromethyl)pyrimidin-4-yl]propanedioate is CCOC(=O)C(C(=O)OCC)c1ccnc(C(F)(F)F)n1.
What is the InChIKey of diethyl 2-[2-(trifluoromethyl)pyrimidin-4-yl]propanedioate?
The InChIKey is YHMAZQIEIQTZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-3-20-9(18)8(10(19)21-4-2)7-5-6-16-11(17-7)12(13,14)15/h5-6,8H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[2-(trifluoromethyl)pyrimidin-4-yl]propanedioate?
diethyl 2-[2-(trifluoromethyl)pyrimidin-4-yl]propanedioate has a molecular weight of 306.24 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(trifluoromethyl)pyrimidin-4-yl]propanedioate is sourced from PubChem (CID 121256247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).