2-[[(2-bromo-6-methoxy-4-pyridinyl)amino]methyl]-5-methylphenol;2-[[(2-chloro-6-methoxy-4-pyridinyl)amino]methyl]-4-fluorophenol

C27H27BrClFN4O4 — CID 158892707

IUPAC2-[[(2-bromo-6-methoxy-4-pyridinyl)amino]methyl]-5-methylphenol;2-[[(2-chloro-6-methoxy-4-pyridinyl)amino]methyl]-4-fluorophenol
SMILESCOc1cc(NCc2cc(F)ccc2O)cc(Cl)n1.COc1cc(NCc2ccc(C)cc2O)cc(Br)n1
InChIInChI=1S/C14H15BrN2O2.C13H12ClFN2O2/c1-9-3-4-10(12(18)5-9)8-16-11-6-13(15)17-14(7-11)19-2;1-19-13-6-10(5-12(14)17-13)16-7-8-4-9(15)2-3-11(8)18/h3-7,18H,8H2,1-2H3,(H,16,17);2-6,18H,7H2,1H3,(H,16,17)
InChIKeyJELAMUPJYZTRML-UHFFFAOYSA-N
MW605.89 g/mol
LogP6.68
Rot. Bonds8

About 2-[[(2-bromo-6-methoxy-4-pyridinyl)amino]methyl]-5-methylphenol;2-[[(2-chloro-6-methoxy-4-pyridinyl)amino]methyl]-4-fluorophenol

2-[[(2-bromo-6-methoxy-4-pyridinyl)amino]methyl]-5-methylphenol;2-[[(2-chloro-6-methoxy-4-pyridinyl)amino]methyl]-4-fluorophenol (PubChem CID 158892707) has the molecular formula C27H27BrClFN4O4 and a molecular weight of 605.89 g/mol. Its IUPAC name is 2-[[(2-bromo-6-methoxy-4-pyridinyl)amino]methyl]-5-methylphenol;2-[[(2-chloro-6-methoxy-4-pyridinyl)amino]methyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[[(2-bromo-6-methoxy-4-pyridinyl)amino]methyl]-5-methylphenol;2-[[(2-chloro-6-methoxy-4-pyridinyl)amino]methyl]-4-fluorophenol
PubChem CID158892707
Molecular FormulaC27H27BrClFN4O4
Molecular Weight605.89 g/mol
Exact Mass604.09
IUPAC Name2-[[(2-bromo-6-methoxy-4-pyridinyl)amino]methyl]-5-methylphenol;2-[[(2-chloro-6-methoxy-4-pyridinyl)amino]methyl]-4-fluorophenol
SMILESCOc1cc(NCc2cc(F)ccc2O)cc(Cl)n1.COc1cc(NCc2ccc(C)cc2O)cc(Br)n1
InChIInChI=1S/C14H15BrN2O2.C13H12ClFN2O2/c1-9-3-4-10(12(18)5-9)8-16-11-6-13(15)17-14(7-11)19-2;1-19-13-6-10(5-12(14)17-13)16-7-8-4-9(15)2-3-11(8)18/h3-7,18H,8H2,1-2H3,(H,16,17);2-6,18H,7H2,1H3,(H,16,17)
InChIKeyJELAMUPJYZTRML-UHFFFAOYSA-N
XLogP6.68
TPSA108.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.89
LogP ≤ 56.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[[(2-bromo-6-methoxy-4-pyridinyl)amino]methyl]-5-methylphenol;2-[[(2-chloro-6-methoxy-4-pyridinyl)amino]methyl]-4-fluorophenol with MolForge

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Launch Full Analysis

Related Compounds

2-[[(6-bromo-3-pyridinyl)amino]methyl]-4-methylphenol
CID 103934339
2-[(3,5-difluoroanilino)methyl]-4-methylphenol
CID 63323682
2-[[(2-bromo-6-methoxy-4-pyridinyl)amino]methyl]-6-fluorophenol
CID 53250116
2-[(3-fluoroanilino)methyl]-4-methylphenol
CID 63323256
2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-4-methylphenol
CID 63324433
2-[[(6-bromo-4-methyl-2-pyridinyl)amino]methyl]phenol;2-[[(6-chloro-4-methoxy-2-pyridinyl)amino]methyl]phenol
CID 162150441
6-bromo-N-[(2-methoxy-5-methylphenyl)methyl]pyridin-3-amine
CID 103934347
2-[[(6-bromo-5-methyl-3-pyridinyl)amino]methyl]-4-methylphenol
CID 113379903
N-[(2-bromo-5-fluorophenyl)methyl]-4,6-dimethoxypyrimidin-2-amine
CID 115354999
2-chloro-4-[(2-methoxy-5-methylphenyl)methylamino]phenol
CID 107677911
2-[(5-chloro-2,4-dimethoxyanilino)methyl]-4-methylphenol
CID 63323505
2-[[(2,4-difluorophenyl)methylamino]methyl]-4-methylphenol
CID 63325573

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-bromo-6-methoxy-4-pyridinyl)amino]methyl]-5-methylphenol;2-[[(2-chloro-6-methoxy-4-pyridinyl)amino]methyl]-4-fluorophenol?
The IUPAC name of 2-[[(2-bromo-6-methoxy-4-pyridinyl)amino]methyl]-5-methylphenol;2-[[(2-chloro-6-methoxy-4-pyridinyl)amino]methyl]-4-fluorophenol (CID 158892707) is 2-[[(2-bromo-6-methoxy-4-pyridinyl)amino]methyl]-5-methylphenol;2-[[(2-chloro-6-methoxy-4-pyridinyl)amino]methyl]-4-fluorophenol.
What is the SMILES notation for 2-[[(2-bromo-6-methoxy-4-pyridinyl)amino]methyl]-5-methylphenol;2-[[(2-chloro-6-methoxy-4-pyridinyl)amino]methyl]-4-fluorophenol?
The canonical SMILES for 2-[[(2-bromo-6-methoxy-4-pyridinyl)amino]methyl]-5-methylphenol;2-[[(2-chloro-6-methoxy-4-pyridinyl)amino]methyl]-4-fluorophenol is COc1cc(NCc2cc(F)ccc2O)cc(Cl)n1.COc1cc(NCc2ccc(C)cc2O)cc(Br)n1.
What is the InChIKey of 2-[[(2-bromo-6-methoxy-4-pyridinyl)amino]methyl]-5-methylphenol;2-[[(2-chloro-6-methoxy-4-pyridinyl)amino]methyl]-4-fluorophenol?
The InChIKey is JELAMUPJYZTRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2.C13H12ClFN2O2/c1-9-3-4-10(12(18)5-9)8-16-11-6-13(15)17-14(7-11)19-2;1-19-13-6-10(5-12(14)17-13)16-7-8-4-9(15)2-3-11(8)18/h3-7,18H,8H2,1-2H3,(H,16,17);2-6,18H,7H2,1H3,(H,16,17).
What are the key properties of 2-[[(2-bromo-6-methoxy-4-pyridinyl)amino]methyl]-5-methylphenol;2-[[(2-chloro-6-methoxy-4-pyridinyl)amino]methyl]-4-fluorophenol?
2-[[(2-bromo-6-methoxy-4-pyridinyl)amino]methyl]-5-methylphenol;2-[[(2-chloro-6-methoxy-4-pyridinyl)amino]methyl]-4-fluorophenol has a molecular weight of 605.89 g/mol, XLogP of 6.68, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-bromo-6-methoxy-4-pyridinyl)amino]methyl]-5-methylphenol;2-[[(2-chloro-6-methoxy-4-pyridinyl)amino]methyl]-4-fluorophenol is sourced from PubChem (CID 158892707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).