2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(2-bromo-3-phenylprop-2-enylidene)amino]acetamide

C22H26BrN5O2 — CID 3341179

IUPAC2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(2-bromo-3-phenylprop-2-enylidene)amino]acetamide
SMILESCc1cc(OCC(=O)NN=CC(Br)=Cc2ccccc2)nc(N2CCCCCC2)n1
InChIInChI=1S/C22H26BrN5O2/c1-17-13-21(26-22(25-17)28-11-7-2-3-8-12-28)30-16-20(29)27-24-15-19(23)14-18-9-5-4-6-10-18/h4-6,9-10,13-15H,2-3,7-8,11-12,16H2,1H3,(H,27,29)
InChIKeyDLWWMBRKDZQPNG-UHFFFAOYSA-N
MW472.39 g/mol
LogP4.08
Rot. Bonds7

About 2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(2-bromo-3-phenylprop-2-enylidene)amino]acetamide

2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(2-bromo-3-phenylprop-2-enylidene)amino]acetamide (PubChem CID 3341179) has the molecular formula C22H26BrN5O2 and a molecular weight of 472.39 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(2-bromo-3-phenylprop-2-enylidene)amino]acetamide.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(2-bromo-3-phenylprop-2-enylidene)amino]acetamide
PubChem CID3341179
Molecular FormulaC22H26BrN5O2
Molecular Weight472.39 g/mol
Exact Mass471.13
IUPAC Name2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(2-bromo-3-phenylprop-2-enylidene)amino]acetamide
SMILESCc1cc(OCC(=O)NN=CC(Br)=Cc2ccccc2)nc(N2CCCCCC2)n1
InChIInChI=1S/C22H26BrN5O2/c1-17-13-21(26-22(25-17)28-11-7-2-3-8-12-28)30-16-20(29)27-24-15-19(23)14-18-9-5-4-6-10-18/h4-6,9-10,13-15H,2-3,7-8,11-12,16H2,1H3,(H,27,29)
InChIKeyDLWWMBRKDZQPNG-UHFFFAOYSA-N
XLogP4.08
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.39
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1H-indol-3-ylmethylideneamino)-2-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)oxyacetamide
CID 3296388
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)oxyacetamide
CID 4103485
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)oxyacetamide
CID 135606981
2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 5058017
N-(3-ethylphenyl)-2-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)oxyacetamide
CID 50834863
2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(4-methoxyphenyl)methyl]acetamide
CID 46391547
N-[(3-bromophenyl)methylideneamino]-2-[2-(dimethylamino)-6-methylpyrimidin-4-yl]oxyacetamide
CID 4161849
N-(1,3-benzodioxol-5-yl)-2-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)oxyacetamide
CID 50834905
N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(2,5-dichlorophenoxy)acetamide
CID 3315608
N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-2-phenoxyacetamide
CID 72718308
N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-phenylacetamide
CID 5407602
N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-(2-cyanophenoxy)acetamide
CID 9467627

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(2-bromo-3-phenylprop-2-enylidene)amino]acetamide?
The IUPAC name of 2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(2-bromo-3-phenylprop-2-enylidene)amino]acetamide (CID 3341179) is 2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(2-bromo-3-phenylprop-2-enylidene)amino]acetamide.
What is the SMILES notation for 2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(2-bromo-3-phenylprop-2-enylidene)amino]acetamide?
The canonical SMILES for 2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(2-bromo-3-phenylprop-2-enylidene)amino]acetamide is Cc1cc(OCC(=O)NN=CC(Br)=Cc2ccccc2)nc(N2CCCCCC2)n1.
What is the InChIKey of 2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(2-bromo-3-phenylprop-2-enylidene)amino]acetamide?
The InChIKey is DLWWMBRKDZQPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN5O2/c1-17-13-21(26-22(25-17)28-11-7-2-3-8-12-28)30-16-20(29)27-24-15-19(23)14-18-9-5-4-6-10-18/h4-6,9-10,13-15H,2-3,7-8,11-12,16H2,1H3,(H,27,29).
What are the key properties of 2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(2-bromo-3-phenylprop-2-enylidene)amino]acetamide?
2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(2-bromo-3-phenylprop-2-enylidene)amino]acetamide has a molecular weight of 472.39 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(2-bromo-3-phenylprop-2-enylidene)amino]acetamide is sourced from PubChem (CID 3341179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).