methyl 2,6-difluoropyrimidine-4-carboxylate

C6H4F2N2O2 — CID 19738427

IUPACmethyl 2,6-difluoropyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(F)nc(F)n1
InChIInChI=1S/C6H4F2N2O2/c1-12-5(11)3-2-4(7)10-6(8)9-3/h2H,1H3
InChIKeyYSEQKGHEMQCJCC-UHFFFAOYSA-N
MW174.11 g/mol
LogP0.54
Rot. Bonds1

About methyl 2,6-difluoropyrimidine-4-carboxylate

methyl 2,6-difluoropyrimidine-4-carboxylate (PubChem CID 19738427) has the molecular formula C6H4F2N2O2 and a molecular weight of 174.11 g/mol. Its IUPAC name is methyl 2,6-difluoropyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2,6-difluoropyrimidine-4-carboxylate
PubChem CID19738427
Molecular FormulaC6H4F2N2O2
Molecular Weight174.11 g/mol
Exact Mass174.02
IUPAC Namemethyl 2,6-difluoropyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(F)nc(F)n1
InChIInChI=1S/C6H4F2N2O2/c1-12-5(11)3-2-4(7)10-6(8)9-3/h2H,1H3
InChIKeyYSEQKGHEMQCJCC-UHFFFAOYSA-N
XLogP0.54
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.11
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2,6-difluoropyrimidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-difluoropyrimidine-4-carboxylate?
The IUPAC name of methyl 2,6-difluoropyrimidine-4-carboxylate (CID 19738427) is methyl 2,6-difluoropyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2,6-difluoropyrimidine-4-carboxylate?
The canonical SMILES for methyl 2,6-difluoropyrimidine-4-carboxylate is COC(=O)c1cc(F)nc(F)n1.
What is the InChIKey of methyl 2,6-difluoropyrimidine-4-carboxylate?
The InChIKey is YSEQKGHEMQCJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F2N2O2/c1-12-5(11)3-2-4(7)10-6(8)9-3/h2H,1H3.
What are the key properties of methyl 2,6-difluoropyrimidine-4-carboxylate?
methyl 2,6-difluoropyrimidine-4-carboxylate has a molecular weight of 174.11 g/mol, XLogP of 0.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-difluoropyrimidine-4-carboxylate is sourced from PubChem (CID 19738427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).