methyl 3-chloro-4-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]benzoate

C20H20ClN5O4 — CID 55578352

IUPACmethyl 3-chloro-4-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2cc(C)nn2-c2nc(C)cc(C)n2)c(Cl)c1
InChIInChI=1S/C20H20ClN5O4/c1-11-7-12(2)23-20(22-11)26-17(8-13(3)25-26)24-18(27)10-30-16-6-5-14(9-15(16)21)19(28)29-4/h5-9H,10H2,1-4H3,(H,24,27)
InChIKeyLSQLQEBRECHSIZ-UHFFFAOYSA-N
MW429.86 g/mol
LogP3.05
Rot. Bonds6

About methyl 3-chloro-4-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]benzoate

methyl 3-chloro-4-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]benzoate (PubChem CID 55578352) has the molecular formula C20H20ClN5O4 and a molecular weight of 429.86 g/mol. Its IUPAC name is methyl 3-chloro-4-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]benzoate
PubChem CID55578352
Molecular FormulaC20H20ClN5O4
Molecular Weight429.86 g/mol
Exact Mass429.12
IUPAC Namemethyl 3-chloro-4-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2cc(C)nn2-c2nc(C)cc(C)n2)c(Cl)c1
InChIInChI=1S/C20H20ClN5O4/c1-11-7-12(2)23-20(22-11)26-17(8-13(3)25-26)24-18(27)10-30-16-6-5-14(9-15(16)21)19(28)29-4/h5-9H,10H2,1-4H3,(H,24,27)
InChIKeyLSQLQEBRECHSIZ-UHFFFAOYSA-N
XLogP3.05
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-chloro-4-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]benzoate with MolForge

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Related Compounds

methyl 3-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate
CID 55753266
2-(2-chloro-4-nitrophenoxy)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide
CID 16958959
[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
CID 33255183
[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]azanium
CID 2335899
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] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704157
methyl 3-chloro-4-[2-oxo-2-(2,4,5-trichloroanilino)ethoxy]benzoate
CID 55320888
methyl 3-chloro-4-[2-(2-ethyl-6-methylanilino)-2-oxoethoxy]benzoate
CID 55320823
methyl 3-chloro-4-[2-(2,5-dichloroanilino)-2-oxoethoxy]benzoate
CID 55321046
[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-(2-chlorophenyl)prop-2-enoate
CID 3273099
[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55925666

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]benzoate?
The IUPAC name of methyl 3-chloro-4-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]benzoate (CID 55578352) is methyl 3-chloro-4-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 3-chloro-4-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]benzoate is COC(=O)c1ccc(OCC(=O)Nc2cc(C)nn2-c2nc(C)cc(C)n2)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]benzoate?
The InChIKey is LSQLQEBRECHSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O4/c1-11-7-12(2)23-20(22-11)26-17(8-13(3)25-26)24-18(27)10-30-16-6-5-14(9-15(16)21)19(28)29-4/h5-9H,10H2,1-4H3,(H,24,27).
What are the key properties of methyl 3-chloro-4-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]benzoate?
methyl 3-chloro-4-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]benzoate has a molecular weight of 429.86 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]benzoate is sourced from PubChem (CID 55578352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).