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

C12H17N3O2S2 — CID 54421402

IUPACmethyl 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylpent-2-enoate
SMILESCOC(=O)C=C(C)C(C)Sc1nc(N)cc(SC)n1
InChIInChI=1S/C12H17N3O2S2/c1-7(5-11(16)17-3)8(2)19-12-14-9(13)6-10(15-12)18-4/h5-6,8H,1-4H3,(H2,13,14,15)
InChIKeyWBAZCZNKTHBWLU-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.38
Rot. Bonds5

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

methyl 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylpent-2-enoate (PubChem CID 54421402) has the molecular formula C12H17N3O2S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is methyl 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylpent-2-enoate
PubChem CID54421402
Molecular FormulaC12H17N3O2S2
Molecular Weight299.42 g/mol
Exact Mass299.08
IUPAC Namemethyl 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylpent-2-enoate
SMILESCOC(=O)C=C(C)C(C)Sc1nc(N)cc(SC)n1
InChIInChI=1S/C12H17N3O2S2/c1-7(5-11(16)17-3)8(2)19-12-14-9(13)6-10(15-12)18-4/h5-6,8H,1-4H3,(H2,13,14,15)
InChIKeyWBAZCZNKTHBWLU-UHFFFAOYSA-N
XLogP2.38
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.38
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)sulfanyl-3-methylpent-2-enoate?
The IUPAC name of methyl 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylpent-2-enoate (CID 54421402) is methyl 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylpent-2-enoate.
What is the SMILES notation for methyl 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylpent-2-enoate?
The canonical SMILES for methyl 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylpent-2-enoate is COC(=O)C=C(C)C(C)Sc1nc(N)cc(SC)n1.
What is the InChIKey of methyl 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylpent-2-enoate?
The InChIKey is WBAZCZNKTHBWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S2/c1-7(5-11(16)17-3)8(2)19-12-14-9(13)6-10(15-12)18-4/h5-6,8H,1-4H3,(H2,13,14,15).
What are the key properties of methyl 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylpent-2-enoate?
methyl 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanyl-3-methylpent-2-enoate has a molecular weight of 299.42 g/mol, XLogP of 2.38, 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)sulfanyl-3-methylpent-2-enoate is sourced from PubChem (CID 54421402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).