2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)sulfanylacetic acid

C7H8ClN3O2S — CID 3728937

IUPAC2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)sulfanylacetic acid
SMILESCc1nc(N)nc(SCC(=O)O)c1Cl
InChIInChI=1S/C7H8ClN3O2S/c1-3-5(8)6(11-7(9)10-3)14-2-4(12)13/h2H2,1H3,(H,12,13)(H2,9,10,11)
InChIKeyZCWAUQWZBWHDJY-UHFFFAOYSA-N
MW233.68 g/mol
LogP1.20
Rot. Bonds3

About 2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)sulfanylacetic acid

2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)sulfanylacetic acid (PubChem CID 3728937) has the molecular formula C7H8ClN3O2S and a molecular weight of 233.68 g/mol. Its IUPAC name is 2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)sulfanylacetic acid
PubChem CID3728937
Molecular FormulaC7H8ClN3O2S
Molecular Weight233.68 g/mol
Exact Mass233.00
IUPAC Name2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)sulfanylacetic acid
SMILESCc1nc(N)nc(SCC(=O)O)c1Cl
InChIInChI=1S/C7H8ClN3O2S/c1-3-5(8)6(11-7(9)10-3)14-2-4(12)13/h2H2,1H3,(H,12,13)(H2,9,10,11)
InChIKeyZCWAUQWZBWHDJY-UHFFFAOYSA-N
XLogP1.20
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.68
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)sulfanylacetic acid?
The IUPAC name of 2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)sulfanylacetic acid (CID 3728937) is 2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)sulfanylacetic acid?
The canonical SMILES for 2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)sulfanylacetic acid is Cc1nc(N)nc(SCC(=O)O)c1Cl.
What is the InChIKey of 2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)sulfanylacetic acid?
The InChIKey is ZCWAUQWZBWHDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN3O2S/c1-3-5(8)6(11-7(9)10-3)14-2-4(12)13/h2H2,1H3,(H,12,13)(H2,9,10,11).
What are the key properties of 2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)sulfanylacetic acid?
2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)sulfanylacetic acid has a molecular weight of 233.68 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)sulfanylacetic acid is sourced from PubChem (CID 3728937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).