ethyl 1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate

C19H23N3O4S — CID 7748486

IUPACethyl 1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)n(CC(=O)N(CC)c2cccc(C)c2)c1=O
InChIInChI=1S/C19H23N3O4S/c1-5-21(14-9-7-8-13(3)10-14)16(23)12-22-17(24)15(18(25)26-6-2)11-20-19(22)27-4/h7-11H,5-6,12H2,1-4H3
InChIKeyMXJSXQVMRNPEQQ-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.50
Rot. Bonds7

About ethyl 1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate

ethyl 1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate (PubChem CID 7748486) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is ethyl 1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
PubChem CID7748486
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Nameethyl 1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)n(CC(=O)N(CC)c2cccc(C)c2)c1=O
InChIInChI=1S/C19H23N3O4S/c1-5-21(14-9-7-8-13(3)10-14)16(23)12-22-17(24)15(18(25)26-6-2)11-20-19(22)27-4/h7-11H,5-6,12H2,1-4H3
InChIKeyMXJSXQVMRNPEQQ-UHFFFAOYSA-N
XLogP2.50
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-(2-amino-2-oxoethyl)-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
CID 7748533
ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
CID 7748491
ethyl 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
CID 7748548
ethyl 4-(N-ethyl-3-methylanilino)-4-oxobutanoate
CID 60737731
ethyl 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
CID 7748485
3-amino-N-ethyl-N-(3-methylphenyl)propanamide
CID 22692119
N-ethyl-2-(2-ethyl-4-oxoquinazolin-3-yl)-N-(3-methylphenyl)acetamide
CID 45030789
N-ethyl-2-[4-(hydroxymethyl)triazol-1-yl]-N-(3-methylphenyl)acetamide
CID 82202096
2-(4-amino-3,5-dimethylpyrazol-1-yl)-N-ethyl-N-(3-methylphenyl)acetamide
CID 61075325
ethyl 2-[acetyl-[3-(N-ethyl-3-methylanilino)-3-oxopropyl]amino]benzoate
CID 113134647
ethyl 4-amino-2-[2-(N,3-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 20913474
2-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 112684612

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate?
The IUPAC name of ethyl 1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate (CID 7748486) is ethyl 1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)n(CC(=O)N(CC)c2cccc(C)c2)c1=O.
What is the InChIKey of ethyl 1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate?
The InChIKey is MXJSXQVMRNPEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-5-21(14-9-7-8-13(3)10-14)16(23)12-22-17(24)15(18(25)26-6-2)11-20-19(22)27-4/h7-11H,5-6,12H2,1-4H3.
What are the key properties of ethyl 1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate?
ethyl 1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate has a molecular weight of 389.48 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate is sourced from PubChem (CID 7748486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).