methyl 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylbut-2-enoate

C10H13N3O2S2 — CID 54309686

IUPACmethyl 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylbut-2-enoate
SMILESCOC(=O)C=CCSc1nc(N)cc(SC)n1
InChIInChI=1S/C10H13N3O2S2/c1-15-9(14)4-3-5-17-10-12-7(11)6-8(13-10)16-2/h3-4,6H,5H2,1-2H3,(H2,11,12,13)
InChIKeySKAFXSXCOFRJCP-UHFFFAOYSA-N
MW271.37 g/mol
LogP1.60
Rot. Bonds5

About methyl 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylbut-2-enoate

methyl 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylbut-2-enoate (PubChem CID 54309686) has the molecular formula C10H13N3O2S2 and a molecular weight of 271.37 g/mol. Its IUPAC name is methyl 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylbut-2-enoate
PubChem CID54309686
Molecular FormulaC10H13N3O2S2
Molecular Weight271.37 g/mol
Exact Mass271.04
IUPAC Namemethyl 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylbut-2-enoate
SMILESCOC(=O)C=CCSc1nc(N)cc(SC)n1
InChIInChI=1S/C10H13N3O2S2/c1-15-9(14)4-3-5-17-10-12-7(11)6-8(13-10)16-2/h3-4,6H,5H2,1-2H3,(H2,11,12,13)
InChIKeySKAFXSXCOFRJCP-UHFFFAOYSA-N
XLogP1.60
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylbut-2-enoate?
The IUPAC name of methyl 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylbut-2-enoate (CID 54309686) is methyl 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylbut-2-enoate.
What is the SMILES notation for methyl 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylbut-2-enoate?
The canonical SMILES for methyl 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylbut-2-enoate is COC(=O)C=CCSc1nc(N)cc(SC)n1.
What is the InChIKey of methyl 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylbut-2-enoate?
The InChIKey is SKAFXSXCOFRJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S2/c1-15-9(14)4-3-5-17-10-12-7(11)6-8(13-10)16-2/h3-4,6H,5H2,1-2H3,(H2,11,12,13).
What are the key properties of methyl 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylbut-2-enoate?
methyl 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylbut-2-enoate has a molecular weight of 271.37 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylbut-2-enoate is sourced from PubChem (CID 54309686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).