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

C13H16N4O3S2 — CID 657984

IUPACpropan-2-yl 4-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate
SMILESCSc1nc(N)nc(SCC(=O)CC(=O)OC(C)C)c1C#N
InChIInChI=1S/C13H16N4O3S2/c1-7(2)20-10(19)4-8(18)6-22-12-9(5-14)11(21-3)16-13(15)17-12/h7H,4,6H2,1-3H3,(H2,15,16,17)
InChIKeyRXIZCTPLWQJTOD-UHFFFAOYSA-N
MW340.43 g/mol
LogP1.66
Rot. Bonds7

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

propan-2-yl 4-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate (PubChem CID 657984) has the molecular formula C13H16N4O3S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is propan-2-yl 4-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl 4-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate
PubChem CID657984
Molecular FormulaC13H16N4O3S2
Molecular Weight340.43 g/mol
Exact Mass340.07
IUPAC Namepropan-2-yl 4-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate
SMILESCSc1nc(N)nc(SCC(=O)CC(=O)OC(C)C)c1C#N
InChIInChI=1S/C13H16N4O3S2/c1-7(2)20-10(19)4-8(18)6-22-12-9(5-14)11(21-3)16-13(15)17-12/h7H,4,6H2,1-3H3,(H2,15,16,17)
InChIKeyRXIZCTPLWQJTOD-UHFFFAOYSA-N
XLogP1.66
TPSA118.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.66
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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Related Compounds

Propan-2-yl {[2-amino-5-cyano-6-(methylsulfanyl)pyrimidin-4-yl]sulfanyl}acetate
CID 658243
2-Amino-4-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-6-(methylsulfanyl)pyrimidine-5-carbonitrile
CID 689226
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
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
3-{[2-Amino-5-cyano-6-(methylsulfanyl)-4-pyrimidinyl]sulfanyl}-2-oxopropanoic acid
CID 5117403
Ethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate
CID 5229193
ethyl (2R)-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate
CID 7039316

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate?
The IUPAC name of propan-2-yl 4-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate (CID 657984) is propan-2-yl 4-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate.
What is the SMILES notation for propan-2-yl 4-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate?
The canonical SMILES for propan-2-yl 4-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate is CSc1nc(N)nc(SCC(=O)CC(=O)OC(C)C)c1C#N.
What is the InChIKey of propan-2-yl 4-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate?
The InChIKey is RXIZCTPLWQJTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S2/c1-7(2)20-10(19)4-8(18)6-22-12-9(5-14)11(21-3)16-13(15)17-12/h7H,4,6H2,1-3H3,(H2,15,16,17).
What are the key properties of propan-2-yl 4-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate?
propan-2-yl 4-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate has a molecular weight of 340.43 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-oxobutanoate is sourced from PubChem (CID 657984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).