methyl 4,5,6-trifluoropyrimidine-2-carboxylate

C6H3F3N2O2 — CID 164652175

IUPACmethyl 4,5,6-trifluoropyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(F)c(F)c(F)n1
InChIInChI=1S/C6H3F3N2O2/c1-13-6(12)5-10-3(8)2(7)4(9)11-5/h1H3
InChIKeyWVCJQOVHNVFYJX-UHFFFAOYSA-N
MW192.10 g/mol
LogP0.68
Rot. Bonds1

About methyl 4,5,6-trifluoropyrimidine-2-carboxylate

methyl 4,5,6-trifluoropyrimidine-2-carboxylate (PubChem CID 164652175) has the molecular formula C6H3F3N2O2 and a molecular weight of 192.10 g/mol. Its IUPAC name is methyl 4,5,6-trifluoropyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,5,6-trifluoropyrimidine-2-carboxylate
PubChem CID164652175
Molecular FormulaC6H3F3N2O2
Molecular Weight192.10 g/mol
Exact Mass192.01
IUPAC Namemethyl 4,5,6-trifluoropyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(F)c(F)c(F)n1
InChIInChI=1S/C6H3F3N2O2/c1-13-6(12)5-10-3(8)2(7)4(9)11-5/h1H3
InChIKeyWVCJQOVHNVFYJX-UHFFFAOYSA-N
XLogP0.68
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.10
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4,5,6-trifluoropyrimidine-2-carboxylate?
The IUPAC name of methyl 4,5,6-trifluoropyrimidine-2-carboxylate (CID 164652175) is methyl 4,5,6-trifluoropyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4,5,6-trifluoropyrimidine-2-carboxylate?
The canonical SMILES for methyl 4,5,6-trifluoropyrimidine-2-carboxylate is COC(=O)c1nc(F)c(F)c(F)n1.
What is the InChIKey of methyl 4,5,6-trifluoropyrimidine-2-carboxylate?
The InChIKey is WVCJQOVHNVFYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3N2O2/c1-13-6(12)5-10-3(8)2(7)4(9)11-5/h1H3.
What are the key properties of methyl 4,5,6-trifluoropyrimidine-2-carboxylate?
methyl 4,5,6-trifluoropyrimidine-2-carboxylate has a molecular weight of 192.10 g/mol, XLogP of 0.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5,6-trifluoropyrimidine-2-carboxylate is sourced from PubChem (CID 164652175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).