methyl 5-bromo-4,6-difluoropyrimidine-2-carboxylate

C6H3BrF2N2O2 — CID 164652137

IUPACmethyl 5-bromo-4,6-difluoropyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(F)c(Br)c(F)n1
InChIInChI=1S/C6H3BrF2N2O2/c1-13-6(12)5-10-3(8)2(7)4(9)11-5/h1H3
InChIKeyJYVFKGVFBSQZLO-UHFFFAOYSA-N
MW253.00 g/mol
LogP1.30
Rot. Bonds1

About methyl 5-bromo-4,6-difluoropyrimidine-2-carboxylate

methyl 5-bromo-4,6-difluoropyrimidine-2-carboxylate (PubChem CID 164652137) has the molecular formula C6H3BrF2N2O2 and a molecular weight of 253.00 g/mol. Its IUPAC name is methyl 5-bromo-4,6-difluoropyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-4,6-difluoropyrimidine-2-carboxylate
PubChem CID164652137
Molecular FormulaC6H3BrF2N2O2
Molecular Weight253.00 g/mol
Exact Mass251.93
IUPAC Namemethyl 5-bromo-4,6-difluoropyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(F)c(Br)c(F)n1
InChIInChI=1S/C6H3BrF2N2O2/c1-13-6(12)5-10-3(8)2(7)4(9)11-5/h1H3
InChIKeyJYVFKGVFBSQZLO-UHFFFAOYSA-N
XLogP1.30
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.00
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-bromo-4,6-difluoropyrimidine-2-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 5-bromo-4,6-difluoropyrimidine-2-carboxylate?
The IUPAC name of methyl 5-bromo-4,6-difluoropyrimidine-2-carboxylate (CID 164652137) is methyl 5-bromo-4,6-difluoropyrimidine-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-4,6-difluoropyrimidine-2-carboxylate?
The canonical SMILES for methyl 5-bromo-4,6-difluoropyrimidine-2-carboxylate is COC(=O)c1nc(F)c(Br)c(F)n1.
What is the InChIKey of methyl 5-bromo-4,6-difluoropyrimidine-2-carboxylate?
The InChIKey is JYVFKGVFBSQZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrF2N2O2/c1-13-6(12)5-10-3(8)2(7)4(9)11-5/h1H3.
What are the key properties of methyl 5-bromo-4,6-difluoropyrimidine-2-carboxylate?
methyl 5-bromo-4,6-difluoropyrimidine-2-carboxylate has a molecular weight of 253.00 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4,6-difluoropyrimidine-2-carboxylate is sourced from PubChem (CID 164652137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).