ethyl 2-(1,1-difluoroethyl)-6-oxo-1H-pyrimidine-5-carboxylate

C9H10F2N2O3 — CID 162422182

IUPACethyl 2-(1,1-difluoroethyl)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(C)(F)F)[nH]c1=O
InChIInChI=1S/C9H10F2N2O3/c1-3-16-7(15)5-4-12-8(9(2,10)11)13-6(5)14/h4H,3H2,1-2H3,(H,12,13,14)
InChIKeyMPHTXCCYJWFRFS-UHFFFAOYSA-N
MW232.19 g/mol
LogP1.06
Rot. Bonds3

About ethyl 2-(1,1-difluoroethyl)-6-oxo-1H-pyrimidine-5-carboxylate

ethyl 2-(1,1-difluoroethyl)-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 162422182) has the molecular formula C9H10F2N2O3 and a molecular weight of 232.19 g/mol. Its IUPAC name is ethyl 2-(1,1-difluoroethyl)-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,1-difluoroethyl)-6-oxo-1H-pyrimidine-5-carboxylate
PubChem CID162422182
Molecular FormulaC9H10F2N2O3
Molecular Weight232.19 g/mol
Exact Mass232.07
IUPAC Nameethyl 2-(1,1-difluoroethyl)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(C)(F)F)[nH]c1=O
InChIInChI=1S/C9H10F2N2O3/c1-3-16-7(15)5-4-12-8(9(2,10)11)13-6(5)14/h4H,3H2,1-2H3,(H,12,13,14)
InChIKeyMPHTXCCYJWFRFS-UHFFFAOYSA-N
XLogP1.06
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,1-difluoroethyl)-6-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(1,1-difluoroethyl)-6-oxo-1H-pyrimidine-5-carboxylate (CID 162422182) is ethyl 2-(1,1-difluoroethyl)-6-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(1,1-difluoroethyl)-6-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(1,1-difluoroethyl)-6-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C(C)(F)F)[nH]c1=O.
What is the InChIKey of ethyl 2-(1,1-difluoroethyl)-6-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is MPHTXCCYJWFRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2O3/c1-3-16-7(15)5-4-12-8(9(2,10)11)13-6(5)14/h4H,3H2,1-2H3,(H,12,13,14).
What are the key properties of ethyl 2-(1,1-difluoroethyl)-6-oxo-1H-pyrimidine-5-carboxylate?
ethyl 2-(1,1-difluoroethyl)-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 232.19 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,1-difluoroethyl)-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 162422182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).