4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylic acid

C11H14N2O4S — CID 114214994

IUPAC4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)CSc1ncncc1C(=O)O
InChIInChI=1S/C11H14N2O4S/c1-11(2,3)17-8(14)5-18-9-7(10(15)16)4-12-6-13-9/h4,6H,5H2,1-3H3,(H,15,16)
InChIKeyAJSSDJDGGJKUFM-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.61
Rot. Bonds4

About 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylic acid

4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylic acid (PubChem CID 114214994) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylic acid
PubChem CID114214994
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)CSc1ncncc1C(=O)O
InChIInChI=1S/C11H14N2O4S/c1-11(2,3)17-8(14)5-18-9-7(10(15)16)4-12-6-13-9/h4,6H,5H2,1-3H3,(H,15,16)
InChIKeyAJSSDJDGGJKUFM-UHFFFAOYSA-N
XLogP1.61
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 116686660
tert-butyl 2-(1H-pyrazolo[4,5-d]pyrimidin-7-ylsulfanyl)acetate
CID 139632188
tert-butyl 2-(5-amino-6-methoxypyrimidin-4-yl)sulfanylacetate
CID 116686720
tert-butyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate
CID 116687242
tert-butyl 2-(6-aminoquinazolin-4-yl)sulfanylacetate
CID 116686734
2-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid
CID 116687408
tert-butyl 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanylacetate
CID 116688351
4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554377
4-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 102973769
4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyrimidine-5-carboxylic acid
CID 102973700
tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 47134968
4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 90787660

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylic acid (CID 114214994) is 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylic acid is CC(C)(C)OC(=O)CSc1ncncc1C(=O)O.
What is the InChIKey of 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylic acid?
The InChIKey is AJSSDJDGGJKUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-11(2,3)17-8(14)5-18-9-7(10(15)16)4-12-6-13-9/h4,6H,5H2,1-3H3,(H,15,16).
What are the key properties of 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylic acid?
4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylic acid has a molecular weight of 270.31 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 114214994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).