methyl (E)-4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylbut-2-enoate

C11H15N3O2S2 — CID 70293838

IUPACmethyl (E)-4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylbut-2-enoate
SMILESCOC(=O)/C=C(\C)CSc1nc(N)cc(SC)n1
InChIInChI=1S/C11H15N3O2S2/c1-7(4-10(15)16-2)6-18-11-13-8(12)5-9(14-11)17-3/h4-5H,6H2,1-3H3,(H2,12,13,14)/b7-4+
InChIKeyHILJGUCGLTXMCC-QPJJXVBHSA-N
MW285.39 g/mol
LogP1.99
Rot. Bonds5

About methyl (E)-4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylbut-2-enoate

methyl (E)-4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylbut-2-enoate (PubChem CID 70293838) has the molecular formula C11H15N3O2S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is methyl (E)-4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylbut-2-enoate
PubChem CID70293838
Molecular FormulaC11H15N3O2S2
Molecular Weight285.39 g/mol
Exact Mass285.06
IUPAC Namemethyl (E)-4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylbut-2-enoate
SMILESCOC(=O)/C=C(\C)CSc1nc(N)cc(SC)n1
InChIInChI=1S/C11H15N3O2S2/c1-7(4-10(15)16-2)6-18-11-13-8(12)5-9(14-11)17-3/h4-5H,6H2,1-3H3,(H2,12,13,14)/b7-4+
InChIKeyHILJGUCGLTXMCC-QPJJXVBHSA-N
XLogP1.99
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.99
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 (E)-4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylbut-2-enoate (CID 70293838) is methyl (E)-4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylbut-2-enoate is COC(=O)/C=C(\C)CSc1nc(N)cc(SC)n1.
What is the InChIKey of methyl (E)-4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylbut-2-enoate?
The InChIKey is HILJGUCGLTXMCC-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H15N3O2S2/c1-7(4-10(15)16-2)6-18-11-13-8(12)5-9(14-11)17-3/h4-5H,6H2,1-3H3,(H2,12,13,14)/b7-4+.
What are the key properties of methyl (E)-4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylbut-2-enoate?
methyl (E)-4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylbut-2-enoate has a molecular weight of 285.39 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylbut-2-enoate is sourced from PubChem (CID 70293838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).