3-amino-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid

C10H15N3O2S — CID 65040770

IUPAC3-amino-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid
SMILESCc1nc(SC(CN)C(=O)O)nc(C)c1C
InChIInChI=1S/C10H15N3O2S/c1-5-6(2)12-10(13-7(5)3)16-8(4-11)9(14)15/h8H,4,11H2,1-3H3,(H,14,15)
InChIKeyZYZKMSMQZOVZHU-UHFFFAOYSA-N
MW241.32 g/mol
LogP0.91
Rot. Bonds4

About 3-amino-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid

3-amino-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid (PubChem CID 65040770) has the molecular formula C10H15N3O2S and a molecular weight of 241.32 g/mol. Its IUPAC name is 3-amino-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-amino-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid
PubChem CID65040770
Molecular FormulaC10H15N3O2S
Molecular Weight241.32 g/mol
Exact Mass241.09
IUPAC Name3-amino-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid
SMILESCc1nc(SC(CN)C(=O)O)nc(C)c1C
InChIInChI=1S/C10H15N3O2S/c1-5-6(2)12-10(13-7(5)3)16-8(4-11)9(14)15/h8H,4,11H2,1-3H3,(H,14,15)
InChIKeyZYZKMSMQZOVZHU-UHFFFAOYSA-N
XLogP0.91
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid?
The IUPAC name of 3-amino-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid (CID 65040770) is 3-amino-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-amino-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-amino-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid is Cc1nc(SC(CN)C(=O)O)nc(C)c1C.
What is the InChIKey of 3-amino-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid?
The InChIKey is ZYZKMSMQZOVZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2S/c1-5-6(2)12-10(13-7(5)3)16-8(4-11)9(14)15/h8H,4,11H2,1-3H3,(H,14,15).
What are the key properties of 3-amino-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid?
3-amino-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid has a molecular weight of 241.32 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 65040770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).