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

C12H14N4O3S2 — CID 54717099

IUPACethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-hydroxybut-2-enoate
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/h17H,4H2,1-3H3,(H2,14,15,16)
InChIKeyJEULNSRXHDBRQV-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.10
Rot. Bonds5

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

ethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-hydroxybut-2-enoate (PubChem CID 54717099) 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-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-hydroxybut-2-enoate
PubChem CID54717099
Molecular FormulaC12H14N4O3S2
Molecular Weight326.40 g/mol
Exact Mass326.05
IUPAC Nameethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-hydroxybut-2-enoate
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/h17H,4H2,1-3H3,(H2,14,15,16)
InChIKeyJEULNSRXHDBRQV-UHFFFAOYSA-N
XLogP2.10
TPSA122.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-hydroxybut-2-enoate?
The IUPAC name of ethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-hydroxybut-2-enoate (CID 54717099) is ethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-hydroxybut-2-enoate 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-hydroxybut-2-enoate?
The InChIKey is JEULNSRXHDBRQV-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/h17H,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-hydroxybut-2-enoate?
ethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-hydroxybut-2-enoate has a molecular weight of 326.40 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 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-hydroxybut-2-enoate is sourced from PubChem (CID 54717099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).