methyl 6-amino-5-fluoropyrimidine-4-carboxylate

C6H6FN3O2 — CID 130058484

IUPACmethyl 6-amino-5-fluoropyrimidine-4-carboxylate
SMILESCOC(=O)c1ncnc(N)c1F
InChIInChI=1S/C6H6FN3O2/c1-12-6(11)4-3(7)5(8)10-2-9-4/h2H,1H3,(H2,8,9,10)
InChIKeyYAAIKKADLIEGBQ-UHFFFAOYSA-N
MW171.13 g/mol
LogP-0.02
Rot. Bonds1

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

methyl 6-amino-5-fluoropyrimidine-4-carboxylate (PubChem CID 130058484) has the molecular formula C6H6FN3O2 and a molecular weight of 171.13 g/mol. Its IUPAC name is methyl 6-amino-5-fluoropyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-fluoropyrimidine-4-carboxylate
PubChem CID130058484
Molecular FormulaC6H6FN3O2
Molecular Weight171.13 g/mol
Exact Mass171.04
IUPAC Namemethyl 6-amino-5-fluoropyrimidine-4-carboxylate
SMILESCOC(=O)c1ncnc(N)c1F
InChIInChI=1S/C6H6FN3O2/c1-12-6(11)4-3(7)5(8)10-2-9-4/h2H,1H3,(H2,8,9,10)
InChIKeyYAAIKKADLIEGBQ-UHFFFAOYSA-N
XLogP-0.02
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.13
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-fluoropyrimidine-4-carboxylate?
The IUPAC name of methyl 6-amino-5-fluoropyrimidine-4-carboxylate (CID 130058484) is methyl 6-amino-5-fluoropyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-5-fluoropyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-amino-5-fluoropyrimidine-4-carboxylate is COC(=O)c1ncnc(N)c1F.
What is the InChIKey of methyl 6-amino-5-fluoropyrimidine-4-carboxylate?
The InChIKey is YAAIKKADLIEGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6FN3O2/c1-12-6(11)4-3(7)5(8)10-2-9-4/h2H,1H3,(H2,8,9,10).
What are the key properties of methyl 6-amino-5-fluoropyrimidine-4-carboxylate?
methyl 6-amino-5-fluoropyrimidine-4-carboxylate has a molecular weight of 171.13 g/mol, XLogP of -0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-fluoropyrimidine-4-carboxylate is sourced from PubChem (CID 130058484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).