2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoic acid

C8H12N4O2S — CID 3148944

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoic acid
SMILESCCC(Sc1nc(N)cc(N)n1)C(=O)O
InChIInChI=1S/C8H12N4O2S/c1-2-4(7(13)14)15-8-11-5(9)3-6(10)12-8/h3-4H,2H2,1H3,(H,13,14)(H4,9,10,11,12)
InChIKeySXVWYWGXRFRYMV-UHFFFAOYSA-N
MW228.28 g/mol
LogP0.60
Rot. Bonds4

About 2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoic acid

2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoic acid (PubChem CID 3148944) has the molecular formula C8H12N4O2S and a molecular weight of 228.28 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoic acid
PubChem CID3148944
Molecular FormulaC8H12N4O2S
Molecular Weight228.28 g/mol
Exact Mass228.07
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoic acid
SMILESCCC(Sc1nc(N)cc(N)n1)C(=O)O
InChIInChI=1S/C8H12N4O2S/c1-2-4(7(13)14)15-8-11-5(9)3-6(10)12-8/h3-4H,2H2,1H3,(H,13,14)(H4,9,10,11,12)
InChIKeySXVWYWGXRFRYMV-UHFFFAOYSA-N
XLogP0.60
TPSA115.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoic acid?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoic acid (CID 3148944) is 2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoic acid.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoic acid?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoic acid is CCC(Sc1nc(N)cc(N)n1)C(=O)O.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoic acid?
The InChIKey is SXVWYWGXRFRYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2S/c1-2-4(7(13)14)15-8-11-5(9)3-6(10)12-8/h3-4H,2H2,1H3,(H,13,14)(H4,9,10,11,12).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoic acid?
2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoic acid has a molecular weight of 228.28 g/mol, XLogP of 0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoic acid is sourced from PubChem (CID 3148944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).