(2-morpholin-4-yl-2-oxo-1-phenylethyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate

C18H18ClN3O6S — CID 42936172

IUPAC(2-morpholin-4-yl-2-oxo-1-phenylethyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate
SMILESCS(=O)(=O)c1ncc(Cl)c(C(=O)OC(C(=O)N2CCOCC2)c2ccccc2)n1
InChIInChI=1S/C18H18ClN3O6S/c1-29(25,26)18-20-11-13(19)14(21-18)17(24)28-15(12-5-3-2-4-6-12)16(23)22-7-9-27-10-8-22/h2-6,11,15H,7-10H2,1H3
InChIKeyUWRQOIVBGOJEGZ-UHFFFAOYSA-N
MW439.88 g/mol
LogP1.29
Rot. Bonds5

About (2-morpholin-4-yl-2-oxo-1-phenylethyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate

(2-morpholin-4-yl-2-oxo-1-phenylethyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate (PubChem CID 42936172) has the molecular formula C18H18ClN3O6S and a molecular weight of 439.88 g/mol. Its IUPAC name is (2-morpholin-4-yl-2-oxo-1-phenylethyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate.

Molecular Properties

Compound Name(2-morpholin-4-yl-2-oxo-1-phenylethyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate
PubChem CID42936172
Molecular FormulaC18H18ClN3O6S
Molecular Weight439.88 g/mol
Exact Mass439.06
IUPAC Name(2-morpholin-4-yl-2-oxo-1-phenylethyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate
SMILESCS(=O)(=O)c1ncc(Cl)c(C(=O)OC(C(=O)N2CCOCC2)c2ccccc2)n1
InChIInChI=1S/C18H18ClN3O6S/c1-29(25,26)18-20-11-13(19)14(21-18)17(24)28-15(12-5-3-2-4-6-12)16(23)22-7-9-27-10-8-22/h2-6,11,15H,7-10H2,1H3
InChIKeyUWRQOIVBGOJEGZ-UHFFFAOYSA-N
XLogP1.29
TPSA115.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2-morpholin-4-yl-2-oxo-1-phenylethyl) 2,6-dichlorobenzoate
CID 18198853
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-methoxybenzoate
CID 18198778
[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 4-methylsulfanylbenzoate
CID 8913443
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 7-chloro-1,3-benzodioxole-5-carboxylate
CID 51110254
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-chloro-3-(diethylsulfamoyl)benzoate
CID 43031545
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 5-acetylthiophene-2-carboxylate
CID 18123272
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 2-methyl-1H-indole-3-carboxylate
CID 24519167
[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8913702
[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8641086
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 18199540
(2-morpholin-4-yl-2-oxo-1-phenylethyl) thiophene-2-carboxylate
CID 17446175
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-(trifluoromethoxy)benzoate
CID 51110252

Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-yl-2-oxo-1-phenylethyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate?
The IUPAC name of (2-morpholin-4-yl-2-oxo-1-phenylethyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate (CID 42936172) is (2-morpholin-4-yl-2-oxo-1-phenylethyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate.
What is the SMILES notation for (2-morpholin-4-yl-2-oxo-1-phenylethyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate?
The canonical SMILES for (2-morpholin-4-yl-2-oxo-1-phenylethyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate is CS(=O)(=O)c1ncc(Cl)c(C(=O)OC(C(=O)N2CCOCC2)c2ccccc2)n1.
What is the InChIKey of (2-morpholin-4-yl-2-oxo-1-phenylethyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate?
The InChIKey is UWRQOIVBGOJEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O6S/c1-29(25,26)18-20-11-13(19)14(21-18)17(24)28-15(12-5-3-2-4-6-12)16(23)22-7-9-27-10-8-22/h2-6,11,15H,7-10H2,1H3.
What are the key properties of (2-morpholin-4-yl-2-oxo-1-phenylethyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate?
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate has a molecular weight of 439.88 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-morpholin-4-yl-2-oxo-1-phenylethyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate is sourced from PubChem (CID 42936172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).