4-amino-2-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid

C9H13N3O2S — CID 64695488

IUPAC4-amino-2-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid
SMILESCc1cnc(SC(CCN)C(=O)O)nc1
InChIInChI=1S/C9H13N3O2S/c1-6-4-11-9(12-5-6)15-7(2-3-10)8(13)14/h4-5,7H,2-3,10H2,1H3,(H,13,14)
InChIKeyDEDCYCWVNUDNMG-UHFFFAOYSA-N
MW227.29 g/mol
LogP0.68
Rot. Bonds5

About 4-amino-2-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid

4-amino-2-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid (PubChem CID 64695488) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 4-amino-2-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name4-amino-2-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid
PubChem CID64695488
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name4-amino-2-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid
SMILESCc1cnc(SC(CCN)C(=O)O)nc1
InChIInChI=1S/C9H13N3O2S/c1-6-4-11-9(12-5-6)15-7(2-3-10)8(13)14/h4-5,7H,2-3,10H2,1H3,(H,13,14)
InChIKeyDEDCYCWVNUDNMG-UHFFFAOYSA-N
XLogP0.68
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid?
The IUPAC name of 4-amino-2-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid (CID 64695488) is 4-amino-2-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid.
What is the SMILES notation for 4-amino-2-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid?
The canonical SMILES for 4-amino-2-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid is Cc1cnc(SC(CCN)C(=O)O)nc1.
What is the InChIKey of 4-amino-2-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid?
The InChIKey is DEDCYCWVNUDNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-6-4-11-9(12-5-6)15-7(2-3-10)8(13)14/h4-5,7H,2-3,10H2,1H3,(H,13,14).
What are the key properties of 4-amino-2-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid?
4-amino-2-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid has a molecular weight of 227.29 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid is sourced from PubChem (CID 64695488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).