N-[(3-bromophenyl)methylideneamino]-2-[2-(dimethylamino)-6-methylpyrimidin-4-yl]oxyacetamide

C16H18BrN5O2 — CID 4161849

IUPACN-[(3-bromophenyl)methylideneamino]-2-[2-(dimethylamino)-6-methylpyrimidin-4-yl]oxyacetamide
SMILESCc1cc(OCC(=O)NN=Cc2cccc(Br)c2)nc(N(C)C)n1
InChIInChI=1S/C16H18BrN5O2/c1-11-7-15(20-16(19-11)22(2)3)24-10-14(23)21-18-9-12-5-4-6-13(17)8-12/h4-9H,10H2,1-3H3,(H,21,23)
InChIKeyCMYKIYRBROKVHU-UHFFFAOYSA-N
MW392.26 g/mol
LogP2.14
Rot. Bonds6

About N-[(3-bromophenyl)methylideneamino]-2-[2-(dimethylamino)-6-methylpyrimidin-4-yl]oxyacetamide

N-[(3-bromophenyl)methylideneamino]-2-[2-(dimethylamino)-6-methylpyrimidin-4-yl]oxyacetamide (PubChem CID 4161849) has the molecular formula C16H18BrN5O2 and a molecular weight of 392.26 g/mol. Its IUPAC name is N-[(3-bromophenyl)methylideneamino]-2-[2-(dimethylamino)-6-methylpyrimidin-4-yl]oxyacetamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methylideneamino]-2-[2-(dimethylamino)-6-methylpyrimidin-4-yl]oxyacetamide
PubChem CID4161849
Molecular FormulaC16H18BrN5O2
Molecular Weight392.26 g/mol
Exact Mass391.06
IUPAC NameN-[(3-bromophenyl)methylideneamino]-2-[2-(dimethylamino)-6-methylpyrimidin-4-yl]oxyacetamide
SMILESCc1cc(OCC(=O)NN=Cc2cccc(Br)c2)nc(N(C)C)n1
InChIInChI=1S/C16H18BrN5O2/c1-11-7-15(20-16(19-11)22(2)3)24-10-14(23)21-18-9-12-5-4-6-13(17)8-12/h4-9H,10H2,1-3H3,(H,21,23)
InChIKeyCMYKIYRBROKVHU-UHFFFAOYSA-N
XLogP2.14
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 52.14
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-[(3-bromophenyl)methylideneamino]-2-phenoxyacetamide
CID 4084520
N-[(Z)-(4-bromophenyl)methylideneamino]-2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxyacetamide
CID 5457690
N-[(Z)-(4-bromophenyl)methylideneamino]-2-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxyacetamide
CID 6272289
N-[(E)-(3-bromophenyl)methylideneamino]-2-(4-ethylphenoxy)acetamide
CID 19189565
N,N'-bis[(E)-(3-bromophenyl)methylideneamino]propanediamide
CID 6894427
N,N'-bis[(3-bromophenyl)methylideneamino]butanediamide
CID 3105341
N-[(3-bromophenyl)methylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 4547272
N-[(E)-(3-bromophenyl)methylideneamino]-2-hydroxyacetamide
CID 5334797
N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 6142929
N-[[3-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 4216384
N-[(E)-(3-bromophenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 6887625
N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 7038077

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methylideneamino]-2-[2-(dimethylamino)-6-methylpyrimidin-4-yl]oxyacetamide?
The IUPAC name of N-[(3-bromophenyl)methylideneamino]-2-[2-(dimethylamino)-6-methylpyrimidin-4-yl]oxyacetamide (CID 4161849) is N-[(3-bromophenyl)methylideneamino]-2-[2-(dimethylamino)-6-methylpyrimidin-4-yl]oxyacetamide.
What is the SMILES notation for N-[(3-bromophenyl)methylideneamino]-2-[2-(dimethylamino)-6-methylpyrimidin-4-yl]oxyacetamide?
The canonical SMILES for N-[(3-bromophenyl)methylideneamino]-2-[2-(dimethylamino)-6-methylpyrimidin-4-yl]oxyacetamide is Cc1cc(OCC(=O)NN=Cc2cccc(Br)c2)nc(N(C)C)n1.
What is the InChIKey of N-[(3-bromophenyl)methylideneamino]-2-[2-(dimethylamino)-6-methylpyrimidin-4-yl]oxyacetamide?
The InChIKey is CMYKIYRBROKVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O2/c1-11-7-15(20-16(19-11)22(2)3)24-10-14(23)21-18-9-12-5-4-6-13(17)8-12/h4-9H,10H2,1-3H3,(H,21,23).
What are the key properties of N-[(3-bromophenyl)methylideneamino]-2-[2-(dimethylamino)-6-methylpyrimidin-4-yl]oxyacetamide?
N-[(3-bromophenyl)methylideneamino]-2-[2-(dimethylamino)-6-methylpyrimidin-4-yl]oxyacetamide has a molecular weight of 392.26 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methylideneamino]-2-[2-(dimethylamino)-6-methylpyrimidin-4-yl]oxyacetamide is sourced from PubChem (CID 4161849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).