5-(2-ethoxy-2-oxoethyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid

C12H16N2O4S — CID 62088851

IUPAC5-(2-ethoxy-2-oxoethyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCCOC(=O)CSc1cnc(C(C)C)nc1C(=O)O
InChIInChI=1S/C12H16N2O4S/c1-4-18-9(15)6-19-8-5-13-11(7(2)3)14-10(8)12(16)17/h5,7H,4,6H2,1-3H3,(H,16,17)
InChIKeyBSVDLOJBLIWXCK-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.95
Rot. Bonds6

About 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid

5-(2-ethoxy-2-oxoethyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid (PubChem CID 62088851) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-ethoxy-2-oxoethyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid
PubChem CID62088851
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name5-(2-ethoxy-2-oxoethyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCCOC(=O)CSc1cnc(C(C)C)nc1C(=O)O
InChIInChI=1S/C12H16N2O4S/c1-4-18-9(15)6-19-8-5-13-11(7(2)3)14-10(8)12(16)17/h5,7H,4,6H2,1-3H3,(H,16,17)
InChIKeyBSVDLOJBLIWXCK-UHFFFAOYSA-N
XLogP1.95
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid (CID 62088851) is 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid is CCOC(=O)CSc1cnc(C(C)C)nc1C(=O)O.
What is the InChIKey of 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid?
The InChIKey is BSVDLOJBLIWXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-4-18-9(15)6-19-8-5-13-11(7(2)3)14-10(8)12(16)17/h5,7H,4,6H2,1-3H3,(H,16,17).
What are the key properties of 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid?
5-(2-ethoxy-2-oxoethyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid has a molecular weight of 284.34 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 62088851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).