[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate

C21H23N5O4S — CID 55497507

IUPAC[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate
SMILESCc1cc(C)nc(-n2nc(C)cc2NC(=O)COC(=O)c2cccc(CS(C)=O)c2)n1
InChIInChI=1S/C21H23N5O4S/c1-13-8-14(2)23-21(22-13)26-18(9-15(3)25-26)24-19(27)11-30-20(28)17-7-5-6-16(10-17)12-31(4)29/h5-10H,11-12H2,1-4H3,(H,24,27)
InChIKeyABOPFFMVPJBSEN-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.26
Rot. Bonds7

About [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate

[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate (PubChem CID 55497507) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate.

Molecular Properties

Compound Name[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate
PubChem CID55497507
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate
SMILESCc1cc(C)nc(-n2nc(C)cc2NC(=O)COC(=O)c2cccc(CS(C)=O)c2)n1
InChIInChI=1S/C21H23N5O4S/c1-13-8-14(2)23-21(22-13)26-18(9-15(3)25-26)24-19(27)11-30-20(28)17-7-5-6-16(10-17)12-31(4)29/h5-10H,11-12H2,1-4H3,(H,24,27)
InChIKeyABOPFFMVPJBSEN-UHFFFAOYSA-N
XLogP2.26
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704157
[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
CID 33255183
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-hydroxybenzoate
CID 24569367
[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 3273099
[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305322
[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 16558954
methyl 3-chloro-4-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]benzoate
CID 55578352
[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27195163
[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 29349722
[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(2-fluorophenyl)propanoate
CID 55368214
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7872728
[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate
CID 55999660

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate?
The IUPAC name of [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate (CID 55497507) is [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate.
What is the SMILES notation for [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate?
The canonical SMILES for [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate is Cc1cc(C)nc(-n2nc(C)cc2NC(=O)COC(=O)c2cccc(CS(C)=O)c2)n1.
What is the InChIKey of [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate?
The InChIKey is ABOPFFMVPJBSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-13-8-14(2)23-21(22-13)26-18(9-15(3)25-26)24-19(27)11-30-20(28)17-7-5-6-16(10-17)12-31(4)29/h5-10H,11-12H2,1-4H3,(H,24,27).
What are the key properties of [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate?
[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate has a molecular weight of 441.51 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate is sourced from PubChem (CID 55497507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).