ethyl 4-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate

C12H14N4O3S2 — CID 5207688

IUPACethyl 4-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc(N)nc(SC)c1C#N
InChIInChI=1S/C12H14N4O3S2/c1-3-19-9(18)4-7(17)6-21-11-8(5-13)10(20-2)15-12(14)16-11/h3-4,6H2,1-2H3,(H2,14,15,16)
InChIKeyLBKUEWJAXBFDHW-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.27
Rot. Bonds7

About ethyl 4-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate

ethyl 4-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate (PubChem CID 5207688) has the molecular formula C12H14N4O3S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is ethyl 4-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate
PubChem CID5207688
Molecular FormulaC12H14N4O3S2
Molecular Weight326.40 g/mol
Exact Mass326.05
IUPAC Nameethyl 4-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc(N)nc(SC)c1C#N
InChIInChI=1S/C12H14N4O3S2/c1-3-19-9(18)4-7(17)6-21-11-8(5-13)10(20-2)15-12(14)16-11/h3-4,6H2,1-2H3,(H2,14,15,16)
InChIKeyLBKUEWJAXBFDHW-UHFFFAOYSA-N
XLogP1.27
TPSA118.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate?
The IUPAC name of ethyl 4-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate (CID 5207688) is ethyl 4-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate is CCOC(=O)CC(=O)CSc1nc(N)nc(SC)c1C#N.
What is the InChIKey of ethyl 4-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate?
The InChIKey is LBKUEWJAXBFDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S2/c1-3-19-9(18)4-7(17)6-21-11-8(5-13)10(20-2)15-12(14)16-11/h3-4,6H2,1-2H3,(H2,14,15,16).
What are the key properties of ethyl 4-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate?
ethyl 4-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate has a molecular weight of 326.40 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate is sourced from PubChem (CID 5207688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).