2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide

C18H17BrN4O5 — CID 135615474

IUPAC2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
SMILESCOCc1c(Br)c(C)nc(OCC(=O)N/N=C/c2ccc(O)cc2O)c1C#N
InChIInChI=1S/C18H17BrN4O5/c1-10-17(19)14(8-27-2)13(6-20)18(22-10)28-9-16(26)23-21-7-11-3-4-12(24)5-15(11)25/h3-5,7,24-25H,8-9H2,1-2H3,(H,23,26)/b21-7+
InChIKeyAAWKQRCTVMUTSB-QPSGOUHRSA-N
MW449.26 g/mol
LogP2.11
Rot. Bonds7

About 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide

2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide (PubChem CID 135615474) has the molecular formula C18H17BrN4O5 and a molecular weight of 449.26 g/mol. Its IUPAC name is 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
PubChem CID135615474
Molecular FormulaC18H17BrN4O5
Molecular Weight449.26 g/mol
Exact Mass448.04
IUPAC Name2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
SMILESCOCc1c(Br)c(C)nc(OCC(=O)N/N=C/c2ccc(O)cc2O)c1C#N
InChIInChI=1S/C18H17BrN4O5/c1-10-17(19)14(8-27-2)13(6-20)18(22-10)28-9-16(26)23-21-7-11-3-4-12(24)5-15(11)25/h3-5,7,24-25H,8-9H2,1-2H3,(H,23,26)/b21-7+
InChIKeyAAWKQRCTVMUTSB-QPSGOUHRSA-N
XLogP2.11
TPSA137.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.26
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135446733
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
CID 135957311
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]acetamide
CID 135615771
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
CID 94848291
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide
CID 71694519
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]acetamide
CID 46495755
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126015128
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 124544307
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
CID 126002582
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(5-phenylsulfanylfuran-2-yl)methylideneamino]acetamide
CID 126085637
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
CID 124544308
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]acetamide
CID 92847226

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide (CID 135615474) is 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide is COCc1c(Br)c(C)nc(OCC(=O)N/N=C/c2ccc(O)cc2O)c1C#N.
What is the InChIKey of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide?
The InChIKey is AAWKQRCTVMUTSB-QPSGOUHRSA-N. The full InChI is InChI=1S/C18H17BrN4O5/c1-10-17(19)14(8-27-2)13(6-20)18(22-10)28-9-16(26)23-21-7-11-3-4-12(24)5-15(11)25/h3-5,7,24-25H,8-9H2,1-2H3,(H,23,26)/b21-7+.
What are the key properties of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide?
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide has a molecular weight of 449.26 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135615474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).