ethyl 3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate

C20H23N5O2S — CID 166998435

IUPACethyl 3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(SNc2nc(C)cc(-c3c(C)cccc3C)n2)nn1C
InChIInChI=1S/C20H23N5O2S/c1-6-27-19(26)16-11-17(23-25(16)5)28-24-20-21-14(4)10-15(22-20)18-12(2)8-7-9-13(18)3/h7-11H,6H2,1-5H3,(H,21,22,24)
InChIKeyOKODXGYHDMZTDG-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.10
Rot. Bonds6

About ethyl 3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate

ethyl 3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate (PubChem CID 166998435) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl 3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate
PubChem CID166998435
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Nameethyl 3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(SNc2nc(C)cc(-c3c(C)cccc3C)n2)nn1C
InChIInChI=1S/C20H23N5O2S/c1-6-27-19(26)16-11-17(23-25(16)5)28-24-20-21-14(4)10-15(22-20)18-12(2)8-7-9-13(18)3/h7-11H,6H2,1-5H3,(H,21,22,24)
InChIKeyOKODXGYHDMZTDG-UHFFFAOYSA-N
XLogP4.10
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate (CID 166998435) is ethyl 3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate is CCOC(=O)c1cc(SNc2nc(C)cc(-c3c(C)cccc3C)n2)nn1C.
What is the InChIKey of ethyl 3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate?
The InChIKey is OKODXGYHDMZTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-6-27-19(26)16-11-17(23-25(16)5)28-24-20-21-14(4)10-15(22-20)18-12(2)8-7-9-13(18)3/h7-11H,6H2,1-5H3,(H,21,22,24).
What are the key properties of ethyl 3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate?
ethyl 3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 166998435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).