2-(6-amino-2-propan-2-ylsulfanylpyrimidin-4-yl)sulfanylacetic acid

C9H13N3O2S2 — CID 53215154

IUPAC2-(6-amino-2-propan-2-ylsulfanylpyrimidin-4-yl)sulfanylacetic acid
SMILESCC(C)Sc1nc(N)cc(SCC(=O)O)n1
InChIInChI=1S/C9H13N3O2S2/c1-5(2)16-9-11-6(10)3-7(12-9)15-4-8(13)14/h3,5H,4H2,1-2H3,(H,13,14)(H2,10,11,12)
InChIKeyKJZJFRJHSCPOKN-UHFFFAOYSA-N
MW259.36 g/mol
LogP1.74
Rot. Bonds5

About 2-(6-amino-2-propan-2-ylsulfanylpyrimidin-4-yl)sulfanylacetic acid

2-(6-amino-2-propan-2-ylsulfanylpyrimidin-4-yl)sulfanylacetic acid (PubChem CID 53215154) has the molecular formula C9H13N3O2S2 and a molecular weight of 259.36 g/mol. Its IUPAC name is 2-(6-amino-2-propan-2-ylsulfanylpyrimidin-4-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(6-amino-2-propan-2-ylsulfanylpyrimidin-4-yl)sulfanylacetic acid
PubChem CID53215154
Molecular FormulaC9H13N3O2S2
Molecular Weight259.36 g/mol
Exact Mass259.04
IUPAC Name2-(6-amino-2-propan-2-ylsulfanylpyrimidin-4-yl)sulfanylacetic acid
SMILESCC(C)Sc1nc(N)cc(SCC(=O)O)n1
InChIInChI=1S/C9H13N3O2S2/c1-5(2)16-9-11-6(10)3-7(12-9)15-4-8(13)14/h3,5H,4H2,1-2H3,(H,13,14)(H2,10,11,12)
InChIKeyKJZJFRJHSCPOKN-UHFFFAOYSA-N
XLogP1.74
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-2-propan-2-ylsulfanylpyrimidin-4-yl)sulfanylacetic acid?
The IUPAC name of 2-(6-amino-2-propan-2-ylsulfanylpyrimidin-4-yl)sulfanylacetic acid (CID 53215154) is 2-(6-amino-2-propan-2-ylsulfanylpyrimidin-4-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(6-amino-2-propan-2-ylsulfanylpyrimidin-4-yl)sulfanylacetic acid?
The canonical SMILES for 2-(6-amino-2-propan-2-ylsulfanylpyrimidin-4-yl)sulfanylacetic acid is CC(C)Sc1nc(N)cc(SCC(=O)O)n1.
What is the InChIKey of 2-(6-amino-2-propan-2-ylsulfanylpyrimidin-4-yl)sulfanylacetic acid?
The InChIKey is KJZJFRJHSCPOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S2/c1-5(2)16-9-11-6(10)3-7(12-9)15-4-8(13)14/h3,5H,4H2,1-2H3,(H,13,14)(H2,10,11,12).
What are the key properties of 2-(6-amino-2-propan-2-ylsulfanylpyrimidin-4-yl)sulfanylacetic acid?
2-(6-amino-2-propan-2-ylsulfanylpyrimidin-4-yl)sulfanylacetic acid has a molecular weight of 259.36 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-2-propan-2-ylsulfanylpyrimidin-4-yl)sulfanylacetic acid is sourced from PubChem (CID 53215154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).