tert-butyl 2-(2-amino-6-hydrazinylpyrimidin-4-yl)sulfanylacetate

C10H17N5O2S — CID 116688414

IUPACtert-butyl 2-(2-amino-6-hydrazinylpyrimidin-4-yl)sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1cc(NN)nc(N)n1
InChIInChI=1S/C10H17N5O2S/c1-10(2,3)17-8(16)5-18-7-4-6(15-12)13-9(11)14-7/h4H,5,12H2,1-3H3,(H3,11,13,14,15)
InChIKeyDDMFLNFDKJEWLC-UHFFFAOYSA-N
MW271.35 g/mol
LogP0.78
Rot. Bonds4

About tert-butyl 2-(2-amino-6-hydrazinylpyrimidin-4-yl)sulfanylacetate

tert-butyl 2-(2-amino-6-hydrazinylpyrimidin-4-yl)sulfanylacetate (PubChem CID 116688414) has the molecular formula C10H17N5O2S and a molecular weight of 271.35 g/mol. Its IUPAC name is tert-butyl 2-(2-amino-6-hydrazinylpyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-(2-amino-6-hydrazinylpyrimidin-4-yl)sulfanylacetate
PubChem CID116688414
Molecular FormulaC10H17N5O2S
Molecular Weight271.35 g/mol
Exact Mass271.11
IUPAC Nametert-butyl 2-(2-amino-6-hydrazinylpyrimidin-4-yl)sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1cc(NN)nc(N)n1
InChIInChI=1S/C10H17N5O2S/c1-10(2,3)17-8(16)5-18-7-4-6(15-12)13-9(11)14-7/h4H,5,12H2,1-3H3,(H3,11,13,14,15)
InChIKeyDDMFLNFDKJEWLC-UHFFFAOYSA-N
XLogP0.78
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-amino-6-hydrazinylpyrimidin-4-yl)sulfanylacetate?
The IUPAC name of tert-butyl 2-(2-amino-6-hydrazinylpyrimidin-4-yl)sulfanylacetate (CID 116688414) is tert-butyl 2-(2-amino-6-hydrazinylpyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for tert-butyl 2-(2-amino-6-hydrazinylpyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for tert-butyl 2-(2-amino-6-hydrazinylpyrimidin-4-yl)sulfanylacetate is CC(C)(C)OC(=O)CSc1cc(NN)nc(N)n1.
What is the InChIKey of tert-butyl 2-(2-amino-6-hydrazinylpyrimidin-4-yl)sulfanylacetate?
The InChIKey is DDMFLNFDKJEWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O2S/c1-10(2,3)17-8(16)5-18-7-4-6(15-12)13-9(11)14-7/h4H,5,12H2,1-3H3,(H3,11,13,14,15).
What are the key properties of tert-butyl 2-(2-amino-6-hydrazinylpyrimidin-4-yl)sulfanylacetate?
tert-butyl 2-(2-amino-6-hydrazinylpyrimidin-4-yl)sulfanylacetate has a molecular weight of 271.35 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-amino-6-hydrazinylpyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 116688414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).