ethyl 4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]-3-methylsulfanylbenzoate

C18H23N3O2S — CID 10736312

IUPACethyl 4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]-3-methylsulfanylbenzoate
SMILESCCOC(=O)c1ccc(N(CC)c2nc(C)cc(C)n2)c(SC)c1
InChIInChI=1S/C18H23N3O2S/c1-6-21(18-19-12(3)10-13(4)20-18)15-9-8-14(11-16(15)24-5)17(22)23-7-2/h8-11H,6-7H2,1-5H3
InChIKeyRQWXMDAWDLDRLW-UHFFFAOYSA-N
MW345.47 g/mol
LogP4.15
Rot. Bonds6

About ethyl 4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]-3-methylsulfanylbenzoate

ethyl 4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]-3-methylsulfanylbenzoate (PubChem CID 10736312) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is ethyl 4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]-3-methylsulfanylbenzoate.

Molecular Properties

Compound Nameethyl 4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]-3-methylsulfanylbenzoate
PubChem CID10736312
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Nameethyl 4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]-3-methylsulfanylbenzoate
SMILESCCOC(=O)c1ccc(N(CC)c2nc(C)cc(C)n2)c(SC)c1
InChIInChI=1S/C18H23N3O2S/c1-6-21(18-19-12(3)10-13(4)20-18)15-9-8-14(11-16(15)24-5)17(22)23-7-2/h8-11H,6-7H2,1-5H3
InChIKeyRQWXMDAWDLDRLW-UHFFFAOYSA-N
XLogP4.15
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 734458
1-{4-[(4,6-Dimethyl-pyrimidin-2-yl)-ethyl-amino]-3-methylsulfanyl-phenyl}-ethanone
CID 10686834
Ethyl 4-[2-(2-methyl-6-phenylpyrimidin-4-ylthio)acetylamino]benzoate
CID 16015096
Ethyl 4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2933233
Ethyl 4-[methyl-(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoate
CID 129051939
Ethyl 4-({[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate
CID 738740
2-Methylpropyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 1188134
Ethyl 4-({2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]butanoyl}amino)benzoate
CID 2964288
Ethyl 4-[({[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]thio}acetyl)amino]benzoate
CID 1263210
Ethyl 2-(4,4-difluoropiperidin-1-yl)benzo[d]thiazole-6-carboxylate
CID 59625687
Ethyl 4-{[6-methyl-2-(methylsulfanyl)-5-(prop-2-en-1-yl)pyrimidin-4-yl]amino}benzoate
CID 745138
Methyl 4-((((4,6-dimethyl-2-pyrimidinyl)thio)acetyl)amino)benzoate
CID 3132118

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]-3-methylsulfanylbenzoate?
The IUPAC name of ethyl 4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]-3-methylsulfanylbenzoate (CID 10736312) is ethyl 4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]-3-methylsulfanylbenzoate.
What is the SMILES notation for ethyl 4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]-3-methylsulfanylbenzoate?
The canonical SMILES for ethyl 4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]-3-methylsulfanylbenzoate is CCOC(=O)c1ccc(N(CC)c2nc(C)cc(C)n2)c(SC)c1.
What is the InChIKey of ethyl 4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]-3-methylsulfanylbenzoate?
The InChIKey is RQWXMDAWDLDRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-6-21(18-19-12(3)10-13(4)20-18)15-9-8-14(11-16(15)24-5)17(22)23-7-2/h8-11H,6-7H2,1-5H3.
What are the key properties of ethyl 4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]-3-methylsulfanylbenzoate?
ethyl 4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]-3-methylsulfanylbenzoate has a molecular weight of 345.47 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]-3-methylsulfanylbenzoate is sourced from PubChem (CID 10736312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).