ethyl 6-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]pyridazine-3-carboxylate

C20H22N6O2 — CID 108780035

IUPACethyl 6-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]pyridazine-3-carboxylate
SMILESCCOC(=O)c1ccc(Nc2cc(Nc3cc(C)ncn3)ccc2CC)nn1
InChIInChI=1S/C20H22N6O2/c1-4-14-6-7-15(23-19-10-13(3)21-12-22-19)11-17(14)24-18-9-8-16(25-26-18)20(27)28-5-2/h6-12H,4-5H2,1-3H3,(H,24,26)(H,21,22,23)
InChIKeyBQACJJYBWAMISX-UHFFFAOYSA-N
MW378.44 g/mol
LogP3.80
Rot. Bonds7

About ethyl 6-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]pyridazine-3-carboxylate

ethyl 6-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]pyridazine-3-carboxylate (PubChem CID 108780035) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is ethyl 6-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]pyridazine-3-carboxylate
PubChem CID108780035
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Nameethyl 6-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]pyridazine-3-carboxylate
SMILESCCOC(=O)c1ccc(Nc2cc(Nc3cc(C)ncn3)ccc2CC)nn1
InChIInChI=1S/C20H22N6O2/c1-4-14-6-7-15(23-19-10-13(3)21-12-22-19)11-17(14)24-18-9-8-16(25-26-18)20(27)28-5-2/h6-12H,4-5H2,1-3H3,(H,24,26)(H,21,22,23)
InChIKeyBQACJJYBWAMISX-UHFFFAOYSA-N
XLogP3.80
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 108780045
methyl 2-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]benzoate
CID 108749414
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]acetamide
CID 108811616
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-2,6-dimethoxybenzamide
CID 108771191
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-2-phenoxyacetamide
CID 108749320
ethyl 4-[4-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 108771268
4-chloro-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]benzamide
CID 108771194
5-bromo-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]furan-2-carboxamide
CID 108771216
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide
CID 108771190
(E)-3-(3,4-dimethoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
CID 108771246
4-butoxy-3-ethoxy-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]benzamide
CID 108771306
2-(4-bromophenoxy)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide
CID 108749456

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]pyridazine-3-carboxylate?
The IUPAC name of ethyl 6-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]pyridazine-3-carboxylate (CID 108780035) is ethyl 6-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 6-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 6-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]pyridazine-3-carboxylate is CCOC(=O)c1ccc(Nc2cc(Nc3cc(C)ncn3)ccc2CC)nn1.
What is the InChIKey of ethyl 6-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]pyridazine-3-carboxylate?
The InChIKey is BQACJJYBWAMISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-4-14-6-7-15(23-19-10-13(3)21-12-22-19)11-17(14)24-18-9-8-16(25-26-18)20(27)28-5-2/h6-12H,4-5H2,1-3H3,(H,24,26)(H,21,22,23).
What are the key properties of ethyl 6-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]pyridazine-3-carboxylate?
ethyl 6-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]pyridazine-3-carboxylate has a molecular weight of 378.44 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]pyridazine-3-carboxylate is sourced from PubChem (CID 108780035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).