2-(5-tert-butyl-1-pyrimidin-5-ylimidazol-2-yl)sulfanylacetic acid

C13H16N4O2S — CID 107589447

IUPAC2-(5-tert-butyl-1-pyrimidin-5-ylimidazol-2-yl)sulfanylacetic acid
SMILESCC(C)(C)c1cnc(SCC(=O)O)n1-c1cncnc1
InChIInChI=1S/C13H16N4O2S/c1-13(2,3)10-6-16-12(20-7-11(18)19)17(10)9-4-14-8-15-5-9/h4-6,8H,7H2,1-3H3,(H,18,19)
InChIKeyYTNREWJNBVCWCG-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.14
Rot. Bonds4

About 2-(5-tert-butyl-1-pyrimidin-5-ylimidazol-2-yl)sulfanylacetic acid

2-(5-tert-butyl-1-pyrimidin-5-ylimidazol-2-yl)sulfanylacetic acid (PubChem CID 107589447) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-(5-tert-butyl-1-pyrimidin-5-ylimidazol-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(5-tert-butyl-1-pyrimidin-5-ylimidazol-2-yl)sulfanylacetic acid
PubChem CID107589447
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name2-(5-tert-butyl-1-pyrimidin-5-ylimidazol-2-yl)sulfanylacetic acid
SMILESCC(C)(C)c1cnc(SCC(=O)O)n1-c1cncnc1
InChIInChI=1S/C13H16N4O2S/c1-13(2,3)10-6-16-12(20-7-11(18)19)17(10)9-4-14-8-15-5-9/h4-6,8H,7H2,1-3H3,(H,18,19)
InChIKeyYTNREWJNBVCWCG-UHFFFAOYSA-N
XLogP2.14
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-tert-butyl-1-(4-iodophenyl)imidazol-2-yl]sulfanylacetic acid
CID 81344246
2-[5-tert-butyl-1-(2,2-dimethylbutyl)imidazol-2-yl]sulfanylacetic acid
CID 103463512
2-[5-tert-butyl-1-(4-methylpiperazin-1-yl)imidazol-2-yl]sulfanylacetic acid
CID 83018810
2-[5-tert-butyl-1-(cyclobutylmethyl)imidazol-2-yl]sulfanylacetic acid
CID 81337722
2-(5-tert-butyl-1-hexan-3-ylimidazol-2-yl)sulfanylacetic acid
CID 81337003
2-(5-tert-butyl-1-hexan-2-ylimidazol-2-yl)sulfanylacetic acid
CID 81336824
2-[5-tert-butyl-1-(oxan-4-yl)imidazol-2-yl]sulfanylacetic acid
CID 81336706
2-[5-tert-butyl-1-(1-methylsulfonylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 81345244
2-[5-tert-butyl-1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid
CID 81344436
2-[5-tert-butyl-1-(pyridazin-3-ylmethyl)imidazol-2-yl]sulfanylacetic acid
CID 106897321
2-[5-tert-butyl-1-[(4-methylthiophen-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81344882
2-[5-tert-butyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid
CID 81336662

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-1-pyrimidin-5-ylimidazol-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(5-tert-butyl-1-pyrimidin-5-ylimidazol-2-yl)sulfanylacetic acid (CID 107589447) is 2-(5-tert-butyl-1-pyrimidin-5-ylimidazol-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(5-tert-butyl-1-pyrimidin-5-ylimidazol-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(5-tert-butyl-1-pyrimidin-5-ylimidazol-2-yl)sulfanylacetic acid is CC(C)(C)c1cnc(SCC(=O)O)n1-c1cncnc1.
What is the InChIKey of 2-(5-tert-butyl-1-pyrimidin-5-ylimidazol-2-yl)sulfanylacetic acid?
The InChIKey is YTNREWJNBVCWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-13(2,3)10-6-16-12(20-7-11(18)19)17(10)9-4-14-8-15-5-9/h4-6,8H,7H2,1-3H3,(H,18,19).
What are the key properties of 2-(5-tert-butyl-1-pyrimidin-5-ylimidazol-2-yl)sulfanylacetic acid?
2-(5-tert-butyl-1-pyrimidin-5-ylimidazol-2-yl)sulfanylacetic acid has a molecular weight of 292.36 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-1-pyrimidin-5-ylimidazol-2-yl)sulfanylacetic acid is sourced from PubChem (CID 107589447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).