5-chloro-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidine-4-carboxylic acid

C11H12ClN3O4S — CID 16771523

IUPAC5-chloro-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(SCC(=O)N2CCOCC2)ncc1Cl
InChIInChI=1S/C11H12ClN3O4S/c12-7-5-13-11(14-9(7)10(17)18)20-6-8(16)15-1-3-19-4-2-15/h5H,1-4,6H2,(H,17,18)
InChIKeyOMFPKCFZMYFTRP-UHFFFAOYSA-N
MW317.75 g/mol
LogP0.78
Rot. Bonds4

About 5-chloro-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidine-4-carboxylic acid

5-chloro-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidine-4-carboxylic acid (PubChem CID 16771523) has the molecular formula C11H12ClN3O4S and a molecular weight of 317.75 g/mol. Its IUPAC name is 5-chloro-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidine-4-carboxylic acid
PubChem CID16771523
Molecular FormulaC11H12ClN3O4S
Molecular Weight317.75 g/mol
Exact Mass317.02
IUPAC Name5-chloro-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(SCC(=O)N2CCOCC2)ncc1Cl
InChIInChI=1S/C11H12ClN3O4S/c12-7-5-13-11(14-9(7)10(17)18)20-6-8(16)15-1-3-19-4-2-15/h5H,1-4,6H2,(H,17,18)
InChIKeyOMFPKCFZMYFTRP-UHFFFAOYSA-N
XLogP0.78
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-chloro-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidine-4-carboxylic acid (CID 16771523) is 5-chloro-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-chloro-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-chloro-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidine-4-carboxylic acid is O=C(O)c1nc(SCC(=O)N2CCOCC2)ncc1Cl.
What is the InChIKey of 5-chloro-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidine-4-carboxylic acid?
The InChIKey is OMFPKCFZMYFTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O4S/c12-7-5-13-11(14-9(7)10(17)18)20-6-8(16)15-1-3-19-4-2-15/h5H,1-4,6H2,(H,17,18).
What are the key properties of 5-chloro-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidine-4-carboxylic acid?
5-chloro-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidine-4-carboxylic acid has a molecular weight of 317.75 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 16771523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).