2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpentanoic acid

C12H19N3O2S — CID 64705505

IUPAC2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpentanoic acid
SMILESCc1cc(C)nc(SC(C)CC(C)(N)C(=O)O)n1
InChIInChI=1S/C12H19N3O2S/c1-7-5-8(2)15-11(14-7)18-9(3)6-12(4,13)10(16)17/h5,9H,6,13H2,1-4H3,(H,16,17)
InChIKeyLRQXBLXCDBWWRH-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.77
Rot. Bonds5

About 2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpentanoic acid

2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpentanoic acid (PubChem CID 64705505) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpentanoic acid.

Molecular Properties

Compound Name2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpentanoic acid
PubChem CID64705505
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpentanoic acid
SMILESCc1cc(C)nc(SC(C)CC(C)(N)C(=O)O)n1
InChIInChI=1S/C12H19N3O2S/c1-7-5-8(2)15-11(14-7)18-9(3)6-12(4,13)10(16)17/h5,9H,6,13H2,1-4H3,(H,16,17)
InChIKeyLRQXBLXCDBWWRH-UHFFFAOYSA-N
XLogP1.77
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpentanoic acid?
The IUPAC name of 2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpentanoic acid (CID 64705505) is 2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpentanoic acid.
What is the SMILES notation for 2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpentanoic acid?
The canonical SMILES for 2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpentanoic acid is Cc1cc(C)nc(SC(C)CC(C)(N)C(=O)O)n1.
What is the InChIKey of 2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpentanoic acid?
The InChIKey is LRQXBLXCDBWWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-7-5-8(2)15-11(14-7)18-9(3)6-12(4,13)10(16)17/h5,9H,6,13H2,1-4H3,(H,16,17).
What are the key properties of 2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpentanoic acid?
2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpentanoic acid has a molecular weight of 269.37 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpentanoic acid is sourced from PubChem (CID 64705505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).