[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate

C17H20N4O3 — CID 46602698

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
SMILESCc1ccc(NC(=O)COC(=O)CN(C)c2ncccn2)cc1C
InChIInChI=1S/C17H20N4O3/c1-12-5-6-14(9-13(12)2)20-15(22)11-24-16(23)10-21(3)17-18-7-4-8-19-17/h4-9H,10-11H2,1-3H3,(H,20,22)
InChIKeyOYKBIIPYODWVNW-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.71
Rot. Bonds6

About [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate

[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate (PubChem CID 46602698) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
PubChem CID46602698
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
SMILESCc1ccc(NC(=O)COC(=O)CN(C)c2ncccn2)cc1C
InChIInChI=1S/C17H20N4O3/c1-12-5-6-14(9-13(12)2)20-15(22)11-24-16(23)10-21(3)17-18-7-4-8-19-17/h4-9H,10-11H2,1-3H3,(H,20,22)
InChIKeyOYKBIIPYODWVNW-UHFFFAOYSA-N
XLogP1.71
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602784
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 30906217
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602805
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602638
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,4-dimethylanilino)-4-oxobutanoate
CID 17260934
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 7841895
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 30886030
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46425538
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 7856028
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2497885
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602827
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(3-methylphenyl)acetate
CID 71822771

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate (CID 46602698) is [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate is Cc1ccc(NC(=O)COC(=O)CN(C)c2ncccn2)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
The InChIKey is OYKBIIPYODWVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-12-5-6-14(9-13(12)2)20-15(22)11-24-16(23)10-21(3)17-18-7-4-8-19-17/h4-9H,10-11H2,1-3H3,(H,20,22).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate has a molecular weight of 328.37 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate is sourced from PubChem (CID 46602698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).