tert-butyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylacetate

C10H16N4O2S — CID 911827

IUPACtert-butyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1nc(N)cc(N)n1
InChIInChI=1S/C10H16N4O2S/c1-10(2,3)16-8(15)5-17-9-13-6(11)4-7(12)14-9/h4H,5H2,1-3H3,(H4,11,12,13,14)
InChIKeyRRKDCLNBYIUPKP-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.07
Rot. Bonds3

About tert-butyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylacetate

tert-butyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylacetate (PubChem CID 911827) has the molecular formula C10H16N4O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is tert-butyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylacetate
PubChem CID911827
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC Nametert-butyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1nc(N)cc(N)n1
InChIInChI=1S/C10H16N4O2S/c1-10(2,3)16-8(15)5-17-9-13-6(11)4-7(12)14-9/h4H,5H2,1-3H3,(H4,11,12,13,14)
InChIKeyRRKDCLNBYIUPKP-UHFFFAOYSA-N
XLogP1.07
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylacetate?
The IUPAC name of tert-butyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylacetate (CID 911827) is tert-butyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for tert-butyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for tert-butyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylacetate is CC(C)(C)OC(=O)CSc1nc(N)cc(N)n1.
What is the InChIKey of tert-butyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylacetate?
The InChIKey is RRKDCLNBYIUPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S/c1-10(2,3)16-8(15)5-17-9-13-6(11)4-7(12)14-9/h4H,5H2,1-3H3,(H4,11,12,13,14).
What are the key properties of tert-butyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylacetate?
tert-butyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylacetate has a molecular weight of 256.33 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 911827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).