ethyl 4-(3,4-difluorophenyl)pyrimidine-2-carboxylate

C13H10F2N2O2 — CID 116903632

IUPACethyl 4-(3,4-difluorophenyl)pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nccc(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C13H10F2N2O2/c1-2-19-13(18)12-16-6-5-11(17-12)8-3-4-9(14)10(15)7-8/h3-7H,2H2,1H3
InChIKeyYXXDDEHBSMYSIM-UHFFFAOYSA-N
MW264.23 g/mol
LogP2.60
Rot. Bonds3

About ethyl 4-(3,4-difluorophenyl)pyrimidine-2-carboxylate

ethyl 4-(3,4-difluorophenyl)pyrimidine-2-carboxylate (PubChem CID 116903632) has the molecular formula C13H10F2N2O2 and a molecular weight of 264.23 g/mol. Its IUPAC name is ethyl 4-(3,4-difluorophenyl)pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-difluorophenyl)pyrimidine-2-carboxylate
PubChem CID116903632
Molecular FormulaC13H10F2N2O2
Molecular Weight264.23 g/mol
Exact Mass264.07
IUPAC Nameethyl 4-(3,4-difluorophenyl)pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nccc(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C13H10F2N2O2/c1-2-19-13(18)12-16-6-5-11(17-12)8-3-4-9(14)10(15)7-8/h3-7H,2H2,1H3
InChIKeyYXXDDEHBSMYSIM-UHFFFAOYSA-N
XLogP2.60
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
ethyl 4-tert-butylpyrimidine-2-carboxylate
CID 71290698
2-[4-(3,4-difluorophenyl)pyrimidin-2-yl]butan-1-ol
CID 116903072
ethyl 5-(3,4-difluorophenyl)-2-oxo-1,3-dihydroimidazole-4-carboxylate
CID 159678878
4-(4-ethylphenyl)pyrimidine-2-carboxamide
CID 116903987
ethyl 4-(2-chloropyrimidin-4-yl)benzoate
CID 11065261
2-amino-1-[4-(3,4-difluorophenyl)pyrimidin-2-yl]ethanol
CID 116902253
ethyl 5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylate
CID 42878867
1-[4-(4-ethoxyphenyl)pyrimidin-2-yl]ethanone
CID 116901466
(E)-3-[4-(3,4-difluorophenyl)pyrimidin-2-yl]prop-2-enoic acid
CID 116901718
[4-(4-ethoxy-3-fluorophenyl)pyrimidin-2-yl]methanamine
CID 82479798
ethyl 7-(3,4-difluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 164946423

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-difluorophenyl)pyrimidine-2-carboxylate?
The IUPAC name of ethyl 4-(3,4-difluorophenyl)pyrimidine-2-carboxylate (CID 116903632) is ethyl 4-(3,4-difluorophenyl)pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-difluorophenyl)pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 4-(3,4-difluorophenyl)pyrimidine-2-carboxylate is CCOC(=O)c1nccc(-c2ccc(F)c(F)c2)n1.
What is the InChIKey of ethyl 4-(3,4-difluorophenyl)pyrimidine-2-carboxylate?
The InChIKey is YXXDDEHBSMYSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O2/c1-2-19-13(18)12-16-6-5-11(17-12)8-3-4-9(14)10(15)7-8/h3-7H,2H2,1H3.
What are the key properties of ethyl 4-(3,4-difluorophenyl)pyrimidine-2-carboxylate?
ethyl 4-(3,4-difluorophenyl)pyrimidine-2-carboxylate has a molecular weight of 264.23 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-difluorophenyl)pyrimidine-2-carboxylate is sourced from PubChem (CID 116903632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).