4-butoxy-3-ethoxy-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]benzamide

C26H32N4O3 — CID 108771306

IUPAC4-butoxy-3-ethoxy-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2cc(Nc3cc(C)ncn3)ccc2CC)cc1OCC
InChIInChI=1S/C26H32N4O3/c1-5-8-13-33-23-12-10-20(15-24(23)32-7-3)26(31)30-22-16-21(11-9-19(22)6-2)29-25-14-18(4)27-17-28-25/h9-12,14-17H,5-8,13H2,1-4H3,(H,30,31)(H,27,28,29)
InChIKeyJTBYREREZAECKG-UHFFFAOYSA-N
MW448.57 g/mol
LogP5.92
Rot. Bonds11

About 4-butoxy-3-ethoxy-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]benzamide

4-butoxy-3-ethoxy-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]benzamide (PubChem CID 108771306) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 4-butoxy-3-ethoxy-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name4-butoxy-3-ethoxy-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]benzamide
PubChem CID108771306
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name4-butoxy-3-ethoxy-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2cc(Nc3cc(C)ncn3)ccc2CC)cc1OCC
InChIInChI=1S/C26H32N4O3/c1-5-8-13-33-23-12-10-20(15-24(23)32-7-3)26(31)30-22-16-21(11-9-19(22)6-2)29-25-14-18(4)27-17-28-25/h9-12,14-17H,5-8,13H2,1-4H3,(H,30,31)(H,27,28,29)
InChIKeyJTBYREREZAECKG-UHFFFAOYSA-N
XLogP5.92
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]benzamide
CID 108771194
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-1,3-benzoxazole-5-carboxamide
CID 108811736
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide
CID 108771190
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-2,6-dimethoxybenzamide
CID 108771191
4-butoxy-3-ethoxy-N-(2-ethylphenyl)benzamide
CID 8839335
methyl 2-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]benzoate
CID 108749414
5-bromo-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]furan-2-carboxamide
CID 108771216
2-(4-bromophenoxy)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide
CID 108749456
4-butoxy-3-ethoxy-N-(4-methoxyphenyl)benzamide
CID 27228846
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-phenoxyacetamide
CID 108749320
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 108749311

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-ethoxy-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]benzamide?
The IUPAC name of 4-butoxy-3-ethoxy-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]benzamide (CID 108771306) is 4-butoxy-3-ethoxy-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]benzamide.
What is the SMILES notation for 4-butoxy-3-ethoxy-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]benzamide?
The canonical SMILES for 4-butoxy-3-ethoxy-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]benzamide is CCCCOc1ccc(C(=O)Nc2cc(Nc3cc(C)ncn3)ccc2CC)cc1OCC.
What is the InChIKey of 4-butoxy-3-ethoxy-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]benzamide?
The InChIKey is JTBYREREZAECKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-5-8-13-33-23-12-10-20(15-24(23)32-7-3)26(31)30-22-16-21(11-9-19(22)6-2)29-25-14-18(4)27-17-28-25/h9-12,14-17H,5-8,13H2,1-4H3,(H,30,31)(H,27,28,29).
What are the key properties of 4-butoxy-3-ethoxy-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]benzamide?
4-butoxy-3-ethoxy-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]benzamide has a molecular weight of 448.57 g/mol, XLogP of 5.92, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-ethoxy-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]benzamide is sourced from PubChem (CID 108771306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).