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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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).