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

C7H10N4O2S — CID 2772430

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic acid
SMILESCC(Sc1nc(N)cc(N)n1)C(=O)O
InChIInChI=1S/C7H10N4O2S/c1-3(6(12)13)14-7-10-4(8)2-5(9)11-7/h2-3H,1H3,(H,12,13)(H4,8,9,10,11)
InChIKeyVMMSKDJWIWBHJL-UHFFFAOYSA-N
MW214.25 g/mol
LogP0.21
Rot. Bonds3

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

2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic acid (PubChem CID 2772430) has the molecular formula C7H10N4O2S and a molecular weight of 214.25 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic acid
PubChem CID2772430
Molecular FormulaC7H10N4O2S
Molecular Weight214.25 g/mol
Exact Mass214.05
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic acid
SMILESCC(Sc1nc(N)cc(N)n1)C(=O)O
InChIInChI=1S/C7H10N4O2S/c1-3(6(12)13)14-7-10-4(8)2-5(9)11-7/h2-3H,1H3,(H,12,13)(H4,8,9,10,11)
InChIKeyVMMSKDJWIWBHJL-UHFFFAOYSA-N
XLogP0.21
TPSA115.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic 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)sulfanylpropanoic acid?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic acid (CID 2772430) is 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic acid is CC(Sc1nc(N)cc(N)n1)C(=O)O.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic acid?
The InChIKey is VMMSKDJWIWBHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O2S/c1-3(6(12)13)14-7-10-4(8)2-5(9)11-7/h2-3H,1H3,(H,12,13)(H4,8,9,10,11).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic acid?
2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic acid has a molecular weight of 214.25 g/mol, XLogP of 0.21, 3 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)sulfanylpropanoic acid is sourced from PubChem (CID 2772430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).