ethyl 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate

C18H21N3O4S — CID 7748548

IUPACethyl 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)n(CC(=O)Nc2ccc(C)c(C)c2)c1=O
InChIInChI=1S/C18H21N3O4S/c1-5-25-17(24)14-9-19-18(26-4)21(16(14)23)10-15(22)20-13-7-6-11(2)12(3)8-13/h6-9H,5,10H2,1-4H3,(H,20,22)
InChIKeyNSKPMTXPASIYKB-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.40
Rot. Bonds6

About ethyl 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate

ethyl 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate (PubChem CID 7748548) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is ethyl 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
PubChem CID7748548
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Nameethyl 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)n(CC(=O)Nc2ccc(C)c(C)c2)c1=O
InChIInChI=1S/C18H21N3O4S/c1-5-25-17(24)14-9-19-18(26-4)21(16(14)23)10-15(22)20-13-7-6-11(2)12(3)8-13/h6-9H,5,10H2,1-4H3,(H,20,22)
InChIKeyNSKPMTXPASIYKB-UHFFFAOYSA-N
XLogP2.40
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate?
The IUPAC name of ethyl 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate (CID 7748548) is ethyl 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)n(CC(=O)Nc2ccc(C)c(C)c2)c1=O.
What is the InChIKey of ethyl 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate?
The InChIKey is NSKPMTXPASIYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-5-25-17(24)14-9-19-18(26-4)21(16(14)23)10-15(22)20-13-7-6-11(2)12(3)8-13/h6-9H,5,10H2,1-4H3,(H,20,22).
What are the key properties of ethyl 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate?
ethyl 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate has a molecular weight of 375.45 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate is sourced from PubChem (CID 7748548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).