methyl 2-[1-(2-amino-6-methylpyrimidin-4-yl)diazirin-3-yl]sulfanylacetate

C9H11N5O2S — CID 719092

IUPACmethyl 2-[1-(2-amino-6-methylpyrimidin-4-yl)diazirin-3-yl]sulfanylacetate
SMILESCOC(=O)CSC1=NN1c1cc(C)nc(N)n1
InChIInChI=1S/C9H11N5O2S/c1-5-3-6(12-8(10)11-5)14-9(13-14)17-4-7(15)16-2/h3H,4H2,1-2H3,(H2,10,11,12)
InChIKeyWWGGMRQXRYWVQQ-UHFFFAOYSA-N
MW253.29 g/mol
LogP0.36
Rot. Bonds3

About methyl 2-[1-(2-amino-6-methylpyrimidin-4-yl)diazirin-3-yl]sulfanylacetate

methyl 2-[1-(2-amino-6-methylpyrimidin-4-yl)diazirin-3-yl]sulfanylacetate (PubChem CID 719092) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is methyl 2-[1-(2-amino-6-methylpyrimidin-4-yl)diazirin-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[1-(2-amino-6-methylpyrimidin-4-yl)diazirin-3-yl]sulfanylacetate
PubChem CID719092
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Namemethyl 2-[1-(2-amino-6-methylpyrimidin-4-yl)diazirin-3-yl]sulfanylacetate
SMILESCOC(=O)CSC1=NN1c1cc(C)nc(N)n1
InChIInChI=1S/C9H11N5O2S/c1-5-3-6(12-8(10)11-5)14-9(13-14)17-4-7(15)16-2/h3H,4H2,1-2H3,(H2,10,11,12)
InChIKeyWWGGMRQXRYWVQQ-UHFFFAOYSA-N
XLogP0.36
TPSA93.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[1-(2-amino-6-methylpyrimidin-4-yl)diazirin-3-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 methyl 2-[1-(2-amino-6-methylpyrimidin-4-yl)diazirin-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[1-(2-amino-6-methylpyrimidin-4-yl)diazirin-3-yl]sulfanylacetate (CID 719092) is methyl 2-[1-(2-amino-6-methylpyrimidin-4-yl)diazirin-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[1-(2-amino-6-methylpyrimidin-4-yl)diazirin-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[1-(2-amino-6-methylpyrimidin-4-yl)diazirin-3-yl]sulfanylacetate is COC(=O)CSC1=NN1c1cc(C)nc(N)n1.
What is the InChIKey of methyl 2-[1-(2-amino-6-methylpyrimidin-4-yl)diazirin-3-yl]sulfanylacetate?
The InChIKey is WWGGMRQXRYWVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c1-5-3-6(12-8(10)11-5)14-9(13-14)17-4-7(15)16-2/h3H,4H2,1-2H3,(H2,10,11,12).
What are the key properties of methyl 2-[1-(2-amino-6-methylpyrimidin-4-yl)diazirin-3-yl]sulfanylacetate?
methyl 2-[1-(2-amino-6-methylpyrimidin-4-yl)diazirin-3-yl]sulfanylacetate has a molecular weight of 253.29 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2-amino-6-methylpyrimidin-4-yl)diazirin-3-yl]sulfanylacetate is sourced from PubChem (CID 719092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).