2-(4,6-dimethylpyrimidin-2-yl)sulfanylhexanoic acid

C12H18N2O2S — CID 2928993

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanylhexanoic acid
SMILESCCCCC(Sc1nc(C)cc(C)n1)C(=O)O
InChIInChI=1S/C12H18N2O2S/c1-4-5-6-10(11(15)16)17-12-13-8(2)7-9(3)14-12/h7,10H,4-6H2,1-3H3,(H,15,16)
InChIKeyOCUCMKVHMGZUEP-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.83
Rot. Bonds6

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanylhexanoic acid

2-(4,6-dimethylpyrimidin-2-yl)sulfanylhexanoic acid (PubChem CID 2928993) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanylhexanoic acid.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanylhexanoic acid
PubChem CID2928993
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanylhexanoic acid
SMILESCCCCC(Sc1nc(C)cc(C)n1)C(=O)O
InChIInChI=1S/C12H18N2O2S/c1-4-5-6-10(11(15)16)17-12-13-8(2)7-9(3)14-12/h7,10H,4-6H2,1-3H3,(H,15,16)
InChIKeyOCUCMKVHMGZUEP-UHFFFAOYSA-N
XLogP2.83
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanylhexanoic acid?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanylhexanoic acid (CID 2928993) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanylhexanoic acid.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanylhexanoic acid?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanylhexanoic acid is CCCCC(Sc1nc(C)cc(C)n1)C(=O)O.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanylhexanoic acid?
The InChIKey is OCUCMKVHMGZUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-4-5-6-10(11(15)16)17-12-13-8(2)7-9(3)14-12/h7,10H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanylhexanoic acid?
2-(4,6-dimethylpyrimidin-2-yl)sulfanylhexanoic acid has a molecular weight of 254.35 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanylhexanoic acid is sourced from PubChem (CID 2928993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).