methyl 4-[[3-amino-6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]benzoate

C18H22N4O3 — CID 118252985

IUPACmethyl 4-[[3-amino-6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2nc(N3CCN(C)CC3)ccc2N)cc1
InChIInChI=1S/C18H22N4O3/c1-21-9-11-22(12-10-21)16-8-7-15(19)17(20-16)25-14-5-3-13(4-6-14)18(23)24-2/h3-8H,9-12,19H2,1-2H3
InChIKeyGZVAKNYPIKNVIZ-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.99
Rot. Bonds4

About methyl 4-[[3-amino-6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]benzoate

methyl 4-[[3-amino-6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]benzoate (PubChem CID 118252985) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl 4-[[3-amino-6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-amino-6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]benzoate
PubChem CID118252985
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Namemethyl 4-[[3-amino-6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2nc(N3CCN(C)CC3)ccc2N)cc1
InChIInChI=1S/C18H22N4O3/c1-21-9-11-22(12-10-21)16-8-7-15(19)17(20-16)25-14-5-3-13(4-6-14)18(23)24-2/h3-8H,9-12,19H2,1-2H3
InChIKeyGZVAKNYPIKNVIZ-UHFFFAOYSA-N
XLogP1.99
TPSA80.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-amino-6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]benzoate?
The IUPAC name of methyl 4-[[3-amino-6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]benzoate (CID 118252985) is methyl 4-[[3-amino-6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]benzoate.
What is the SMILES notation for methyl 4-[[3-amino-6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]benzoate?
The canonical SMILES for methyl 4-[[3-amino-6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]benzoate is COC(=O)c1ccc(Oc2nc(N3CCN(C)CC3)ccc2N)cc1.
What is the InChIKey of methyl 4-[[3-amino-6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]benzoate?
The InChIKey is GZVAKNYPIKNVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-21-9-11-22(12-10-21)16-8-7-15(19)17(20-16)25-14-5-3-13(4-6-14)18(23)24-2/h3-8H,9-12,19H2,1-2H3.
What are the key properties of methyl 4-[[3-amino-6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]benzoate?
methyl 4-[[3-amino-6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]benzoate has a molecular weight of 342.40 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-amino-6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]benzoate is sourced from PubChem (CID 118252985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).