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

C20H20BrN5O3S — CID 29349722

IUPAC[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
SMILESCc1cc(C)nc(-n2nc(C)cc2NC(=O)COC(=O)CSc2ccc(Br)cc2)n1
InChIInChI=1S/C20H20BrN5O3S/c1-12-8-13(2)23-20(22-12)26-17(9-14(3)25-26)24-18(27)10-29-19(28)11-30-16-6-4-15(21)5-7-16/h4-9H,10-11H2,1-3H3,(H,24,27)
InChIKeySVHDIGBVJPJZNO-UHFFFAOYSA-N
MW490.38 g/mol
LogP3.62
Rot. Bonds7

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

[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate (PubChem CID 29349722) has the molecular formula C20H20BrN5O3S and a molecular weight of 490.38 g/mol. Its IUPAC name is [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
PubChem CID29349722
Molecular FormulaC20H20BrN5O3S
Molecular Weight490.38 g/mol
Exact Mass489.05
IUPAC Name[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
SMILESCc1cc(C)nc(-n2nc(C)cc2NC(=O)COC(=O)CSc2ccc(Br)cc2)n1
InChIInChI=1S/C20H20BrN5O3S/c1-12-8-13(2)23-20(22-12)26-17(9-14(3)25-26)24-18(27)10-29-19(28)11-30-16-6-4-15(21)5-7-16/h4-9H,10-11H2,1-3H3,(H,24,27)
InChIKeySVHDIGBVJPJZNO-UHFFFAOYSA-N
XLogP3.62
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
CID 9451889
[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(2-fluorophenyl)propanoate
CID 55368214
[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate
CID 55999660
[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
N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-3,3-diphenylpropanamide
CID 2359697
N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(2-nitrophenoxy)acetamide
CID 17416315
[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 16558954
[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-(methylsulfinylmethyl)benzoate
CID 55497507
[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] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27195163
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 29219382

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate?
The IUPAC name of [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate (CID 29349722) is [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate.
What is the SMILES notation for [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate?
The canonical SMILES for [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate is Cc1cc(C)nc(-n2nc(C)cc2NC(=O)COC(=O)CSc2ccc(Br)cc2)n1.
What is the InChIKey of [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate?
The InChIKey is SVHDIGBVJPJZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O3S/c1-12-8-13(2)23-20(22-12)26-17(9-14(3)25-26)24-18(27)10-29-19(28)11-30-16-6-4-15(21)5-7-16/h4-9H,10-11H2,1-3H3,(H,24,27).
What are the key properties of [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate?
[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate has a molecular weight of 490.38 g/mol, XLogP of 3.62, 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] 2-(4-bromophenyl)sulfanylacetate is sourced from PubChem (CID 29349722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).