ethyl 2-benzylsulfanyl-1-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidine-5-carboxylate

C20H23N3O5S — CID 7748722

IUPACethyl 2-benzylsulfanyl-1-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2ccccc2)n(CC(=O)N2CCOCC2)c1=O
InChIInChI=1S/C20H23N3O5S/c1-2-28-19(26)16-12-21-20(29-14-15-6-4-3-5-7-15)23(18(16)25)13-17(24)22-8-10-27-11-9-22/h3-7,12H,2,8-11,13-14H2,1H3
InChIKeyRPLLAWAAASILHS-UHFFFAOYSA-N
MW417.49 g/mol
LogP1.57
Rot. Bonds7

About ethyl 2-benzylsulfanyl-1-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidine-5-carboxylate

ethyl 2-benzylsulfanyl-1-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidine-5-carboxylate (PubChem CID 7748722) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is ethyl 2-benzylsulfanyl-1-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzylsulfanyl-1-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidine-5-carboxylate
PubChem CID7748722
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Nameethyl 2-benzylsulfanyl-1-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2ccccc2)n(CC(=O)N2CCOCC2)c1=O
InChIInChI=1S/C20H23N3O5S/c1-2-28-19(26)16-12-21-20(29-14-15-6-4-3-5-7-15)23(18(16)25)13-17(24)22-8-10-27-11-9-22/h3-7,12H,2,8-11,13-14H2,1H3
InChIKeyRPLLAWAAASILHS-UHFFFAOYSA-N
XLogP1.57
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-benzylsulfanyl-1-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 2-benzylsulfanyl-6-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carboxylate
CID 7748721
2-benzylsulfanyl-6-methyl-3-(2-morpholin-4-yl-2-oxoethyl)pyrimidin-4-one
CID 7748620
ethyl 2-[(2-chlorophenyl)methylsulfanyl]-1-ethyl-6-oxopyrimidine-5-carboxylate
CID 7748770
ethyl 1-(2-amino-2-oxoethyl)-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
CID 7748533
1-(2-morpholin-4-yl-2-oxoethyl)quinoxalin-2-one
CID 8892399
ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
CID 7748491
ethyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate
CID 15945097
ethyl (2E)-2-[(5Z)-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetate
CID 2091370
ethyl 1-(2-methylphenyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate
CID 139230217
1-butyl-4-(2-morpholin-4-yl-2-oxoethyl)quinoxaline-2,3-dione
CID 46786299
2-(2-methylsulfanylbenzimidazol-1-yl)-1-morpholin-4-ylethanone
CID 601048
ethyl 2-(2-benzylsulfanylimidazol-1-yl)acetate
CID 122714791

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzylsulfanyl-1-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-benzylsulfanyl-1-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidine-5-carboxylate (CID 7748722) is ethyl 2-benzylsulfanyl-1-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-benzylsulfanyl-1-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-benzylsulfanyl-1-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCc2ccccc2)n(CC(=O)N2CCOCC2)c1=O.
What is the InChIKey of ethyl 2-benzylsulfanyl-1-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidine-5-carboxylate?
The InChIKey is RPLLAWAAASILHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-2-28-19(26)16-12-21-20(29-14-15-6-4-3-5-7-15)23(18(16)25)13-17(24)22-8-10-27-11-9-22/h3-7,12H,2,8-11,13-14H2,1H3.
What are the key properties of ethyl 2-benzylsulfanyl-1-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidine-5-carboxylate?
ethyl 2-benzylsulfanyl-1-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidine-5-carboxylate has a molecular weight of 417.49 g/mol, XLogP of 1.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzylsulfanyl-1-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidine-5-carboxylate is sourced from PubChem (CID 7748722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).