2-[5-cyano-2-(2,2-dimethylpropyl)-6-methylsulfanylpyrimidin-4-yl]oxyacetic acid

C13H17N3O3S — CID 14391799

IUPAC2-[5-cyano-2-(2,2-dimethylpropyl)-6-methylsulfanylpyrimidin-4-yl]oxyacetic acid
SMILESCSc1nc(CC(C)(C)C)nc(OCC(=O)O)c1C#N
InChIInChI=1S/C13H17N3O3S/c1-13(2,3)5-9-15-11(19-7-10(17)18)8(6-14)12(16-9)20-4/h5,7H2,1-4H3,(H,17,18)
InChIKeyJHIYHIGIYNUFEI-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.12
Rot. Bonds5

About 2-[5-cyano-2-(2,2-dimethylpropyl)-6-methylsulfanylpyrimidin-4-yl]oxyacetic acid

2-[5-cyano-2-(2,2-dimethylpropyl)-6-methylsulfanylpyrimidin-4-yl]oxyacetic acid (PubChem CID 14391799) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[5-cyano-2-(2,2-dimethylpropyl)-6-methylsulfanylpyrimidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[5-cyano-2-(2,2-dimethylpropyl)-6-methylsulfanylpyrimidin-4-yl]oxyacetic acid
PubChem CID14391799
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-[5-cyano-2-(2,2-dimethylpropyl)-6-methylsulfanylpyrimidin-4-yl]oxyacetic acid
SMILESCSc1nc(CC(C)(C)C)nc(OCC(=O)O)c1C#N
InChIInChI=1S/C13H17N3O3S/c1-13(2,3)5-9-15-11(19-7-10(17)18)8(6-14)12(16-9)20-4/h5,7H2,1-4H3,(H,17,18)
InChIKeyJHIYHIGIYNUFEI-UHFFFAOYSA-N
XLogP2.12
TPSA96.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-cyano-2,4-dimethyl-6-methylsulfanyl-3-pyridinyl)acetohydrazide
CID 84613480
2-(5-cyano-2,4-dimethyl-6-methylsulfanyl-3-pyridinyl)acetamide
CID 84613487
tert-butyl 2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetate
CID 154666939
2-amino-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
CID 689226
ethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-hydroxybut-2-enoate
CID 54717099
2-[(6-bromo-3-fluoro-2-pyridinyl)oxy]acetic acid;ethane
CID 170702490
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetic acid
CID 695730
2-(4-cyano-3,5-dimethylphenoxy)acetic acid
CID 141147610
2,4,6-tris(methylsulfanyl)pyrimidine-5-carbonitrile
CID 11053865
2-[[3-cyano-4-thiophen-2-yl-6-(trifluoromethyl)-2-pyridinyl]oxy]acetic acid
CID 56688107
ethyl 3-cyano-6-methyl-2-methylsulfanylpyridine-4-carboxylate
CID 2726217
2-[2-(2-cyano-3-methylsulfanylanilino)ethoxy]acetic acid
CID 113385439

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-2-(2,2-dimethylpropyl)-6-methylsulfanylpyrimidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[5-cyano-2-(2,2-dimethylpropyl)-6-methylsulfanylpyrimidin-4-yl]oxyacetic acid (CID 14391799) is 2-[5-cyano-2-(2,2-dimethylpropyl)-6-methylsulfanylpyrimidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[5-cyano-2-(2,2-dimethylpropyl)-6-methylsulfanylpyrimidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[5-cyano-2-(2,2-dimethylpropyl)-6-methylsulfanylpyrimidin-4-yl]oxyacetic acid is CSc1nc(CC(C)(C)C)nc(OCC(=O)O)c1C#N.
What is the InChIKey of 2-[5-cyano-2-(2,2-dimethylpropyl)-6-methylsulfanylpyrimidin-4-yl]oxyacetic acid?
The InChIKey is JHIYHIGIYNUFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-13(2,3)5-9-15-11(19-7-10(17)18)8(6-14)12(16-9)20-4/h5,7H2,1-4H3,(H,17,18).
What are the key properties of 2-[5-cyano-2-(2,2-dimethylpropyl)-6-methylsulfanylpyrimidin-4-yl]oxyacetic acid?
2-[5-cyano-2-(2,2-dimethylpropyl)-6-methylsulfanylpyrimidin-4-yl]oxyacetic acid has a molecular weight of 295.36 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-2-(2,2-dimethylpropyl)-6-methylsulfanylpyrimidin-4-yl]oxyacetic acid is sourced from PubChem (CID 14391799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).