[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]azanium

C21H25N6O3+ — CID 2335899

IUPAC[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]azanium
SMILESCOC(=O)c1ccc(C[NH2+]CC(=O)Nc2cc(C)nn2-c2nc(C)cc(C)n2)cc1
InChIInChI=1S/C21H24N6O3/c1-13-9-14(2)24-21(23-13)27-18(10-15(3)26-27)25-19(28)12-22-11-16-5-7-17(8-6-16)20(29)30-4/h5-10,22H,11-12H2,1-4H3,(H,25,28)/p+1
InChIKeyUZSATIBADUJRRA-UHFFFAOYSA-O
MW409.47 g/mol
LogP1.08
Rot. Bonds7

About [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]azanium

[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]azanium (PubChem CID 2335899) has the molecular formula C21H25N6O3+ and a molecular weight of 409.47 g/mol. Its IUPAC name is [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]azanium
PubChem CID2335899
Molecular FormulaC21H25N6O3+
Molecular Weight409.47 g/mol
Exact Mass409.20
IUPAC Name[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]azanium
SMILESCOC(=O)c1ccc(C[NH2+]CC(=O)Nc2cc(C)nn2-c2nc(C)cc(C)n2)cc1
InChIInChI=1S/C21H24N6O3/c1-13-9-14(2)24-21(23-13)27-18(10-15(3)26-27)25-19(28)12-22-11-16-5-7-17(8-6-16)20(29)30-4/h5-10,22H,11-12H2,1-4H3,(H,25,28)/p+1
InChIKeyUZSATIBADUJRRA-UHFFFAOYSA-O
XLogP1.08
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]azanium with MolForge

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Related Compounds

methyl 3-chloro-4-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]benzoate
CID 55578352
methyl 3-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate
CID 55753266
N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-3,3-diphenylpropanamide
CID 2359697
4-[[[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 55445494
N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-[[1-(4-methoxyphenyl)-2-methylpropyl]amino]acetamide
CID 112801450
[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]-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 2334617
[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] 3-(methylsulfinylmethyl)benzoate
CID 55497507
2-[[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-methylamino]-N-methylacetamide
CID 78825412
[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 29349722
N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-methylpropanamide
CID 2332242

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]azanium?
The IUPAC name of [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]azanium (CID 2335899) is [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]azanium.
What is the SMILES notation for [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]azanium?
The canonical SMILES for [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]azanium is COC(=O)c1ccc(C[NH2+]CC(=O)Nc2cc(C)nn2-c2nc(C)cc(C)n2)cc1.
What is the InChIKey of [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]azanium?
The InChIKey is UZSATIBADUJRRA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N6O3/c1-13-9-14(2)24-21(23-13)27-18(10-15(3)26-27)25-19(28)12-22-11-16-5-7-17(8-6-16)20(29)30-4/h5-10,22H,11-12H2,1-4H3,(H,25,28)/p+1.
What are the key properties of [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]azanium?
[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]azanium has a molecular weight of 409.47 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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]-[(4-methoxycarbonylphenyl)methyl]azanium is sourced from PubChem (CID 2335899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).