benzyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate

C15H14N4O2S2 — CID 56697378

IUPACbenzyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate
SMILESCSc1nc(N)nc(SCC(=O)OCc2ccccc2)c1C#N
InChIInChI=1S/C15H14N4O2S2/c1-22-13-11(7-16)14(19-15(17)18-13)23-9-12(20)21-8-10-5-3-2-4-6-10/h2-6H,8-9H2,1H3,(H2,17,18,19)
InChIKeyVDYHDUWLWALHDX-UHFFFAOYSA-N
MW346.44 g/mol
LogP2.49
Rot. Bonds6

About benzyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate

benzyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate (PubChem CID 56697378) has the molecular formula C15H14N4O2S2 and a molecular weight of 346.44 g/mol. Its IUPAC name is benzyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Namebenzyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate
PubChem CID56697378
Molecular FormulaC15H14N4O2S2
Molecular Weight346.44 g/mol
Exact Mass346.06
IUPAC Namebenzyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate
SMILESCSc1nc(N)nc(SCC(=O)OCc2ccccc2)c1C#N
InChIInChI=1S/C15H14N4O2S2/c1-22-13-11(7-16)14(19-15(17)18-13)23-9-12(20)21-8-10-5-3-2-4-6-10/h2-6H,8-9H2,1H3,(H2,17,18,19)
InChIKeyVDYHDUWLWALHDX-UHFFFAOYSA-N
XLogP2.49
TPSA101.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate?
The IUPAC name of benzyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate (CID 56697378) is benzyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for benzyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for benzyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate is CSc1nc(N)nc(SCC(=O)OCc2ccccc2)c1C#N.
What is the InChIKey of benzyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate?
The InChIKey is VDYHDUWLWALHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S2/c1-22-13-11(7-16)14(19-15(17)18-13)23-9-12(20)21-8-10-5-3-2-4-6-10/h2-6H,8-9H2,1H3,(H2,17,18,19).
What are the key properties of benzyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate?
benzyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate has a molecular weight of 346.44 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 56697378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).