methyl 6-acetyl-5-fluoropyrimidine-4-carboxylate

C8H7FN2O3 — CID 59802527

IUPACmethyl 6-acetyl-5-fluoropyrimidine-4-carboxylate
SMILESCOC(=O)c1ncnc(C(C)=O)c1F
InChIInChI=1S/C8H7FN2O3/c1-4(12)6-5(9)7(8(13)14-2)11-3-10-6/h3H,1-2H3
InChIKeyNDYWKKKPAYJESY-UHFFFAOYSA-N
MW198.15 g/mol
LogP0.60
Rot. Bonds2

About methyl 6-acetyl-5-fluoropyrimidine-4-carboxylate

methyl 6-acetyl-5-fluoropyrimidine-4-carboxylate (PubChem CID 59802527) has the molecular formula C8H7FN2O3 and a molecular weight of 198.15 g/mol. Its IUPAC name is methyl 6-acetyl-5-fluoropyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-acetyl-5-fluoropyrimidine-4-carboxylate
PubChem CID59802527
Molecular FormulaC8H7FN2O3
Molecular Weight198.15 g/mol
Exact Mass198.04
IUPAC Namemethyl 6-acetyl-5-fluoropyrimidine-4-carboxylate
SMILESCOC(=O)c1ncnc(C(C)=O)c1F
InChIInChI=1S/C8H7FN2O3/c1-4(12)6-5(9)7(8(13)14-2)11-3-10-6/h3H,1-2H3
InChIKeyNDYWKKKPAYJESY-UHFFFAOYSA-N
XLogP0.60
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.15
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-acetyl-5-fluoropyrimidine-4-carboxylate?
The IUPAC name of methyl 6-acetyl-5-fluoropyrimidine-4-carboxylate (CID 59802527) is methyl 6-acetyl-5-fluoropyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-acetyl-5-fluoropyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-acetyl-5-fluoropyrimidine-4-carboxylate is COC(=O)c1ncnc(C(C)=O)c1F.
What is the InChIKey of methyl 6-acetyl-5-fluoropyrimidine-4-carboxylate?
The InChIKey is NDYWKKKPAYJESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FN2O3/c1-4(12)6-5(9)7(8(13)14-2)11-3-10-6/h3H,1-2H3.
What are the key properties of methyl 6-acetyl-5-fluoropyrimidine-4-carboxylate?
methyl 6-acetyl-5-fluoropyrimidine-4-carboxylate has a molecular weight of 198.15 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-acetyl-5-fluoropyrimidine-4-carboxylate is sourced from PubChem (CID 59802527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).