ethyl 2-(2-amino-6-methylpyrimidin-4-yl)sulfanyl-3-oxobutanoate

C11H15N3O3S — CID 2946623

IUPACethyl 2-(2-amino-6-methylpyrimidin-4-yl)sulfanyl-3-oxobutanoate
SMILESCCOC(=O)C(Sc1cc(C)nc(N)n1)C(C)=O
InChIInChI=1S/C11H15N3O3S/c1-4-17-10(16)9(7(3)15)18-8-5-6(2)13-11(12)14-8/h5,9H,4H2,1-3H3,(H2,12,13,14)
InChIKeyPAUCTRRADXDUBD-UHFFFAOYSA-N
MW269.33 g/mol
LogP0.98
Rot. Bonds5

About ethyl 2-(2-amino-6-methylpyrimidin-4-yl)sulfanyl-3-oxobutanoate

ethyl 2-(2-amino-6-methylpyrimidin-4-yl)sulfanyl-3-oxobutanoate (PubChem CID 2946623) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is ethyl 2-(2-amino-6-methylpyrimidin-4-yl)sulfanyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(2-amino-6-methylpyrimidin-4-yl)sulfanyl-3-oxobutanoate
PubChem CID2946623
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Nameethyl 2-(2-amino-6-methylpyrimidin-4-yl)sulfanyl-3-oxobutanoate
SMILESCCOC(=O)C(Sc1cc(C)nc(N)n1)C(C)=O
InChIInChI=1S/C11H15N3O3S/c1-4-17-10(16)9(7(3)15)18-8-5-6(2)13-11(12)14-8/h5,9H,4H2,1-3H3,(H2,12,13,14)
InChIKeyPAUCTRRADXDUBD-UHFFFAOYSA-N
XLogP0.98
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-6-methylpyrimidin-4-yl)sulfanyl-3-oxobutanoate?
The IUPAC name of ethyl 2-(2-amino-6-methylpyrimidin-4-yl)sulfanyl-3-oxobutanoate (CID 2946623) is ethyl 2-(2-amino-6-methylpyrimidin-4-yl)sulfanyl-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(2-amino-6-methylpyrimidin-4-yl)sulfanyl-3-oxobutanoate?
The canonical SMILES for ethyl 2-(2-amino-6-methylpyrimidin-4-yl)sulfanyl-3-oxobutanoate is CCOC(=O)C(Sc1cc(C)nc(N)n1)C(C)=O.
What is the InChIKey of ethyl 2-(2-amino-6-methylpyrimidin-4-yl)sulfanyl-3-oxobutanoate?
The InChIKey is PAUCTRRADXDUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-4-17-10(16)9(7(3)15)18-8-5-6(2)13-11(12)14-8/h5,9H,4H2,1-3H3,(H2,12,13,14).
What are the key properties of ethyl 2-(2-amino-6-methylpyrimidin-4-yl)sulfanyl-3-oxobutanoate?
ethyl 2-(2-amino-6-methylpyrimidin-4-yl)sulfanyl-3-oxobutanoate has a molecular weight of 269.33 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-6-methylpyrimidin-4-yl)sulfanyl-3-oxobutanoate is sourced from PubChem (CID 2946623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).