2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-methoxypropanoic acid

C8H12N4O3S — CID 103224246

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-methoxypropanoic acid
SMILESCOCC(Sc1nc(N)cc(N)n1)C(=O)O
InChIInChI=1S/C8H12N4O3S/c1-15-3-4(7(13)14)16-8-11-5(9)2-6(10)12-8/h2,4H,3H2,1H3,(H,13,14)(H4,9,10,11,12)
InChIKeyJGBGMPNAXUHOKV-UHFFFAOYSA-N
MW244.28 g/mol
LogP-0.17
Rot. Bonds5

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-methoxypropanoic acid

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-methoxypropanoic acid (PubChem CID 103224246) has the molecular formula C8H12N4O3S and a molecular weight of 244.28 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-methoxypropanoic acid
PubChem CID103224246
Molecular FormulaC8H12N4O3S
Molecular Weight244.28 g/mol
Exact Mass244.06
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-methoxypropanoic acid
SMILESCOCC(Sc1nc(N)cc(N)n1)C(=O)O
InChIInChI=1S/C8H12N4O3S/c1-15-3-4(7(13)14)16-8-11-5(9)2-6(10)12-8/h2,4H,3H2,1H3,(H,13,14)(H4,9,10,11,12)
InChIKeyJGBGMPNAXUHOKV-UHFFFAOYSA-N
XLogP-0.17
TPSA124.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-methoxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-methoxypropanoic acid?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-methoxypropanoic acid (CID 103224246) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-methoxypropanoic acid.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-methoxypropanoic acid?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-methoxypropanoic acid is COCC(Sc1nc(N)cc(N)n1)C(=O)O.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-methoxypropanoic acid?
The InChIKey is JGBGMPNAXUHOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3S/c1-15-3-4(7(13)14)16-8-11-5(9)2-6(10)12-8/h2,4H,3H2,1H3,(H,13,14)(H4,9,10,11,12).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-methoxypropanoic acid?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-methoxypropanoic acid has a molecular weight of 244.28 g/mol, XLogP of -0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-methoxypropanoic acid is sourced from PubChem (CID 103224246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).