methyl 6-fluoropyrimidine-4-carboxylate

C6H5FN2O2 — CID 122599781

IUPACmethyl 6-fluoropyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(F)ncn1
InChIInChI=1S/C6H5FN2O2/c1-11-6(10)4-2-5(7)9-3-8-4/h2-3H,1H3
InChIKeyUQYLNGBMOBYUKQ-UHFFFAOYSA-N
MW156.12 g/mol
LogP0.40
Rot. Bonds1

About methyl 6-fluoropyrimidine-4-carboxylate

methyl 6-fluoropyrimidine-4-carboxylate (PubChem CID 122599781) has the molecular formula C6H5FN2O2 and a molecular weight of 156.12 g/mol. Its IUPAC name is methyl 6-fluoropyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoropyrimidine-4-carboxylate
PubChem CID122599781
Molecular FormulaC6H5FN2O2
Molecular Weight156.12 g/mol
Exact Mass156.03
IUPAC Namemethyl 6-fluoropyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(F)ncn1
InChIInChI=1S/C6H5FN2O2/c1-11-6(10)4-2-5(7)9-3-8-4/h2-3H,1H3
InChIKeyUQYLNGBMOBYUKQ-UHFFFAOYSA-N
XLogP0.40
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.12
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoropyrimidine-4-carboxylate?
The IUPAC name of methyl 6-fluoropyrimidine-4-carboxylate (CID 122599781) is methyl 6-fluoropyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-fluoropyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-fluoropyrimidine-4-carboxylate is COC(=O)c1cc(F)ncn1.
What is the InChIKey of methyl 6-fluoropyrimidine-4-carboxylate?
The InChIKey is UQYLNGBMOBYUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5FN2O2/c1-11-6(10)4-2-5(7)9-3-8-4/h2-3H,1H3.
What are the key properties of methyl 6-fluoropyrimidine-4-carboxylate?
methyl 6-fluoropyrimidine-4-carboxylate has a molecular weight of 156.12 g/mol, XLogP of 0.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoropyrimidine-4-carboxylate is sourced from PubChem (CID 122599781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).