methyl 5-fluoro-6-formylpyrimidine-4-carboxylate

C7H5FN2O3 — CID 130026282

IUPACmethyl 5-fluoro-6-formylpyrimidine-4-carboxylate
SMILESCOC(=O)c1ncnc(C=O)c1F
InChIInChI=1S/C7H5FN2O3/c1-13-7(12)6-5(8)4(2-11)9-3-10-6/h2-3H,1H3
InChIKeyTVPXHONOMIMHFU-UHFFFAOYSA-N
MW184.13 g/mol
LogP0.21
Rot. Bonds2

About methyl 5-fluoro-6-formylpyrimidine-4-carboxylate

methyl 5-fluoro-6-formylpyrimidine-4-carboxylate (PubChem CID 130026282) has the molecular formula C7H5FN2O3 and a molecular weight of 184.13 g/mol. Its IUPAC name is methyl 5-fluoro-6-formylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-6-formylpyrimidine-4-carboxylate
PubChem CID130026282
Molecular FormulaC7H5FN2O3
Molecular Weight184.13 g/mol
Exact Mass184.03
IUPAC Namemethyl 5-fluoro-6-formylpyrimidine-4-carboxylate
SMILESCOC(=O)c1ncnc(C=O)c1F
InChIInChI=1S/C7H5FN2O3/c1-13-7(12)6-5(8)4(2-11)9-3-10-6/h2-3H,1H3
InChIKeyTVPXHONOMIMHFU-UHFFFAOYSA-N
XLogP0.21
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.13
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Methyl 6-amino-5-fluoropyrimidine-4-carboxylate
CID 130058484
Methyl 5-fluoropyrimidine-4-carboxylate
CID 130850525
Dimethyl pyrimidine-4,6-dicarboxylate
CID 239362
Butyl 6-amino-5-fluoropyrimidine-4-carboxylate
CID 57569308
5-Fluoro-6-(methoxycarbonyl)pyrimidine-4-carboxylic acid
CID 59461131
Methyl 6-acetyl-5-fluoropyrimidine-4-carboxylate
CID 59802527
Methyl 5-fluoro-6-methylpyrimidine-4-carboxylate
CID 59802530
Ethyl 5-fluoropyrimidine-4-carboxylate
CID 67977426
Ethyl 6-(trifluoromethyl)pyrimidine-4-carboxylate
CID 85706344
Methyl 6-(trifluoromethyl)pyrimidine-4-carboxylate
CID 89990953
Methyl 6-(dimethylcarbamoyl)-5-fluoropyrimidine-4-carboxylate
CID 91247077
Methyl 6-fluoropyrimidine-4-carboxylate
CID 122599781

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-6-formylpyrimidine-4-carboxylate?
The IUPAC name of methyl 5-fluoro-6-formylpyrimidine-4-carboxylate (CID 130026282) is methyl 5-fluoro-6-formylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-fluoro-6-formylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-fluoro-6-formylpyrimidine-4-carboxylate is COC(=O)c1ncnc(C=O)c1F.
What is the InChIKey of methyl 5-fluoro-6-formylpyrimidine-4-carboxylate?
The InChIKey is TVPXHONOMIMHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FN2O3/c1-13-7(12)6-5(8)4(2-11)9-3-10-6/h2-3H,1H3.
What are the key properties of methyl 5-fluoro-6-formylpyrimidine-4-carboxylate?
methyl 5-fluoro-6-formylpyrimidine-4-carboxylate has a molecular weight of 184.13 g/mol, XLogP of 0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-6-formylpyrimidine-4-carboxylate is sourced from PubChem (CID 130026282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).