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

C12H14N4O3S2 — CID 5229193

IUPACethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate
SMILESCCOC(=O)C(Sc1nc(N)nc(SC)c1C#N)C(C)=O
InChIInChI=1S/C12H14N4O3S2/c1-4-19-11(18)8(6(2)17)21-10-7(5-13)9(20-3)15-12(14)16-10/h8H,4H2,1-3H3,(H2,14,15,16)
InChIKeyKLQCUYASHZFGKJ-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.27
Rot. Bonds6

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

ethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate (PubChem CID 5229193) has the molecular formula C12H14N4O3S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is ethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate
PubChem CID5229193
Molecular FormulaC12H14N4O3S2
Molecular Weight326.40 g/mol
Exact Mass326.05
IUPAC Nameethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate
SMILESCCOC(=O)C(Sc1nc(N)nc(SC)c1C#N)C(C)=O
InChIInChI=1S/C12H14N4O3S2/c1-4-19-11(18)8(6(2)17)21-10-7(5-13)9(20-3)15-12(14)16-10/h8H,4H2,1-3H3,(H2,14,15,16)
InChIKeyKLQCUYASHZFGKJ-UHFFFAOYSA-N
XLogP1.27
TPSA118.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Propan-2-yl {[2-amino-5-cyano-6-(methylsulfanyl)pyrimidin-4-yl]sulfanyl}acetate
CID 658243
Propan-2-yl 4-{[2-amino-5-cyano-6-(methylsulfanyl)pyrimidin-4-yl]sulfanyl}-3-oxobutanoate
CID 657984
2-Amino-4-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-6-(methylsulfanyl)pyrimidine-5-carbonitrile
CID 689226
Methyl 2-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate
CID 2801130
Ethyl 2-(2-amino-5-cyano-6-methylthiopyrimidin-4-ylthio)propanoate
CID 3743811
Ethyl 4-{[2-amino-5-cyano-6-(methylsulfanyl)pyrimidin-4-yl]sulfanyl}-3-oxobutanoate
CID 5207688
Methyl 4-(2-amino-5-cyano-6-methylthiopyrimidin-4-ylthio)-3-oxobutanoate
CID 1610820
(2-Amino-5-cyano-6-methylsulfanyl-pyrimidin-4-ylsulfanyl)-acetic acid
CID 59515444
Ethyl (6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-ylsulfanyl)acetate
CID 86617251
2-Amino-4-(methylsulfanyl)-6-[(2-oxopropyl)sulfanyl]pyrimidine-5-carbonitrile
CID 912226
Ethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate
CID 1633745
Ethyl 2-[5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylsulfanylpyrimidin-4-yl]sulfanylacetate
CID 4445641

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate?
The IUPAC name of ethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate (CID 5229193) is ethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate?
The canonical SMILES for ethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate is CCOC(=O)C(Sc1nc(N)nc(SC)c1C#N)C(C)=O.
What is the InChIKey of ethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate?
The InChIKey is KLQCUYASHZFGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S2/c1-4-19-11(18)8(6(2)17)21-10-7(5-13)9(20-3)15-12(14)16-10/h8H,4H2,1-3H3,(H2,14,15,16).
What are the key properties of ethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate?
ethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate has a molecular weight of 326.40 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate is sourced from PubChem (CID 5229193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).