diethyl 2-(5-amino-6-chloropyrimidin-4-yl)sulfanylpropanedioate

C11H14ClN3O4S — CID 15852256

IUPACdiethyl 2-(5-amino-6-chloropyrimidin-4-yl)sulfanylpropanedioate
SMILESCCOC(=O)C(Sc1ncnc(Cl)c1N)C(=O)OCC
InChIInChI=1S/C11H14ClN3O4S/c1-3-18-10(16)7(11(17)19-4-2)20-9-6(13)8(12)14-5-15-9/h5,7H,3-4,13H2,1-2H3
InChIKeyBENLWOAILKCYOB-UHFFFAOYSA-N
MW319.77 g/mol
LogP1.30
Rot. Bonds6

About diethyl 2-(5-amino-6-chloropyrimidin-4-yl)sulfanylpropanedioate

diethyl 2-(5-amino-6-chloropyrimidin-4-yl)sulfanylpropanedioate (PubChem CID 15852256) has the molecular formula C11H14ClN3O4S and a molecular weight of 319.77 g/mol. Its IUPAC name is diethyl 2-(5-amino-6-chloropyrimidin-4-yl)sulfanylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(5-amino-6-chloropyrimidin-4-yl)sulfanylpropanedioate
PubChem CID15852256
Molecular FormulaC11H14ClN3O4S
Molecular Weight319.77 g/mol
Exact Mass319.04
IUPAC Namediethyl 2-(5-amino-6-chloropyrimidin-4-yl)sulfanylpropanedioate
SMILESCCOC(=O)C(Sc1ncnc(Cl)c1N)C(=O)OCC
InChIInChI=1S/C11H14ClN3O4S/c1-3-18-10(16)7(11(17)19-4-2)20-9-6(13)8(12)14-5-15-9/h5,7H,3-4,13H2,1-2H3
InChIKeyBENLWOAILKCYOB-UHFFFAOYSA-N
XLogP1.30
TPSA104.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 diethyl 2-(5-amino-6-chloropyrimidin-4-yl)sulfanylpropanedioate?
The IUPAC name of diethyl 2-(5-amino-6-chloropyrimidin-4-yl)sulfanylpropanedioate (CID 15852256) is diethyl 2-(5-amino-6-chloropyrimidin-4-yl)sulfanylpropanedioate.
What is the SMILES notation for diethyl 2-(5-amino-6-chloropyrimidin-4-yl)sulfanylpropanedioate?
The canonical SMILES for diethyl 2-(5-amino-6-chloropyrimidin-4-yl)sulfanylpropanedioate is CCOC(=O)C(Sc1ncnc(Cl)c1N)C(=O)OCC.
What is the InChIKey of diethyl 2-(5-amino-6-chloropyrimidin-4-yl)sulfanylpropanedioate?
The InChIKey is BENLWOAILKCYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O4S/c1-3-18-10(16)7(11(17)19-4-2)20-9-6(13)8(12)14-5-15-9/h5,7H,3-4,13H2,1-2H3.
What are the key properties of diethyl 2-(5-amino-6-chloropyrimidin-4-yl)sulfanylpropanedioate?
diethyl 2-(5-amino-6-chloropyrimidin-4-yl)sulfanylpropanedioate has a molecular weight of 319.77 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(5-amino-6-chloropyrimidin-4-yl)sulfanylpropanedioate is sourced from PubChem (CID 15852256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).