methyl 2-(2,6-diaminopyrimidin-4-yl)sulfanylacetate

C7H10N4O2S — CID 80885528

IUPACmethyl 2-(2,6-diaminopyrimidin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1cc(N)nc(N)n1
InChIInChI=1S/C7H10N4O2S/c1-13-6(12)3-14-5-2-4(8)10-7(9)11-5/h2H,3H2,1H3,(H4,8,9,10,11)
InChIKeyVVHSFMIMEVPJIU-UHFFFAOYSA-N
MW214.25 g/mol
LogP-0.09
Rot. Bonds3

About methyl 2-(2,6-diaminopyrimidin-4-yl)sulfanylacetate

methyl 2-(2,6-diaminopyrimidin-4-yl)sulfanylacetate (PubChem CID 80885528) has the molecular formula C7H10N4O2S and a molecular weight of 214.25 g/mol. Its IUPAC name is methyl 2-(2,6-diaminopyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(2,6-diaminopyrimidin-4-yl)sulfanylacetate
PubChem CID80885528
Molecular FormulaC7H10N4O2S
Molecular Weight214.25 g/mol
Exact Mass214.05
IUPAC Namemethyl 2-(2,6-diaminopyrimidin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1cc(N)nc(N)n1
InChIInChI=1S/C7H10N4O2S/c1-13-6(12)3-14-5-2-4(8)10-7(9)11-5/h2H,3H2,1H3,(H4,8,9,10,11)
InChIKeyVVHSFMIMEVPJIU-UHFFFAOYSA-N
XLogP-0.09
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,6-diaminopyrimidin-4-yl)sulfanylacetate?
The IUPAC name of methyl 2-(2,6-diaminopyrimidin-4-yl)sulfanylacetate (CID 80885528) is methyl 2-(2,6-diaminopyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(2,6-diaminopyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(2,6-diaminopyrimidin-4-yl)sulfanylacetate is COC(=O)CSc1cc(N)nc(N)n1.
What is the InChIKey of methyl 2-(2,6-diaminopyrimidin-4-yl)sulfanylacetate?
The InChIKey is VVHSFMIMEVPJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O2S/c1-13-6(12)3-14-5-2-4(8)10-7(9)11-5/h2H,3H2,1H3,(H4,8,9,10,11).
What are the key properties of methyl 2-(2,6-diaminopyrimidin-4-yl)sulfanylacetate?
methyl 2-(2,6-diaminopyrimidin-4-yl)sulfanylacetate has a molecular weight of 214.25 g/mol, XLogP of -0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,6-diaminopyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 80885528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).