ethyl 4-formyl-6-(furan-2-yl)-2-methylsulfanylpyrimidine-5-carboxylate

C13H12N2O4S — CID 146364875

IUPACethyl 4-formyl-6-(furan-2-yl)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C=O)nc(SC)nc1-c1ccco1
InChIInChI=1S/C13H12N2O4S/c1-3-18-12(17)10-8(7-16)14-13(20-2)15-11(10)9-5-4-6-19-9/h4-7H,3H2,1-2H3
InChIKeyJCBLILIZYPYEOX-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.45
Rot. Bonds5

About ethyl 4-formyl-6-(furan-2-yl)-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-formyl-6-(furan-2-yl)-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 146364875) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is ethyl 4-formyl-6-(furan-2-yl)-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-formyl-6-(furan-2-yl)-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID146364875
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Nameethyl 4-formyl-6-(furan-2-yl)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C=O)nc(SC)nc1-c1ccco1
InChIInChI=1S/C13H12N2O4S/c1-3-18-12(17)10-8(7-16)14-13(20-2)15-11(10)9-5-4-6-19-9/h4-7H,3H2,1-2H3
InChIKeyJCBLILIZYPYEOX-UHFFFAOYSA-N
XLogP2.45
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(butylamino)-6-formyl-2-methylsulfanylpyrimidine-5-carboxylate
CID 168916825
ethyl 4-(furan-2-yl)-5-methyl-1,3-thiazole-2-carboxylate
CID 62633596
ethyl 2-ethyl-6-(furan-2-yl)-5-methylpyridine-3-carboxylate
CID 116532867
ethyl (2S)-2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]propanoate
CID 6404336
ethyl 2-(furan-2-yl)-5-methyl-1,3-oxazole-4-carboxylate
CID 86067764
ethyl 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]propanoate
CID 6401510
5-O-tert-butyl 2-O-ethyl 6-(furan-2-yl)-4-phenylpyridine-2,5-dicarboxylate
CID 102202438
ethyl 2-tert-butyl-6-(furan-2-yl)-5-methylpyridine-3-carboxylate
CID 116533782
diethyl 2-(tert-butylamino)-5-(furan-2-yl)furan-3,4-dicarboxylate
CID 45119740
ethyl 5-(furan-2-yl)-2-phenyl-1,3-oxazole-4-carboxylate
CID 11108817
4-(furan-2-yl)-1,2,5-oxadiazole-3-carbaldehyde
CID 96633688
ethyl 6-methyl-2-methylsulfanylpyrimidine-4-carboxylate
CID 69277954

Frequently Asked Questions

What is the IUPAC name of ethyl 4-formyl-6-(furan-2-yl)-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-formyl-6-(furan-2-yl)-2-methylsulfanylpyrimidine-5-carboxylate (CID 146364875) is ethyl 4-formyl-6-(furan-2-yl)-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-formyl-6-(furan-2-yl)-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-formyl-6-(furan-2-yl)-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1c(C=O)nc(SC)nc1-c1ccco1.
What is the InChIKey of ethyl 4-formyl-6-(furan-2-yl)-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is JCBLILIZYPYEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-3-18-12(17)10-8(7-16)14-13(20-2)15-11(10)9-5-4-6-19-9/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 4-formyl-6-(furan-2-yl)-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-formyl-6-(furan-2-yl)-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 292.32 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-formyl-6-(furan-2-yl)-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 146364875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).