2-[[(4-bromo-6-methoxy-2-pyridinyl)amino]methyl]-6-fluorophenol;2-[[(6-bromo-2-methoxypyrimidin-4-yl)amino]methyl]phenol

C25H24Br2FN5O4 — CID 157113475

IUPAC2-[[(4-bromo-6-methoxy-2-pyridinyl)amino]methyl]-6-fluorophenol;2-[[(6-bromo-2-methoxypyrimidin-4-yl)amino]methyl]phenol
SMILESCOc1cc(Br)cc(NCc2cccc(F)c2O)n1.COc1nc(Br)cc(NCc2ccccc2O)n1
InChIInChI=1S/C13H12BrFN2O2.C12H12BrN3O2/c1-19-12-6-9(14)5-11(17-12)16-7-8-3-2-4-10(15)13(8)18;1-18-12-15-10(13)6-11(16-12)14-7-8-4-2-3-5-9(8)17/h2-6,18H,7H2,1H3,(H,16,17);2-6,17H,7H2,1H3,(H,14,15,16)
InChIKeyAHCRZIIWLMYQPC-UHFFFAOYSA-N
MW637.30 g/mol
LogP5.87
Rot. Bonds8

About 2-[[(4-bromo-6-methoxy-2-pyridinyl)amino]methyl]-6-fluorophenol;2-[[(6-bromo-2-methoxypyrimidin-4-yl)amino]methyl]phenol

2-[[(4-bromo-6-methoxy-2-pyridinyl)amino]methyl]-6-fluorophenol;2-[[(6-bromo-2-methoxypyrimidin-4-yl)amino]methyl]phenol (PubChem CID 157113475) has the molecular formula C25H24Br2FN5O4 and a molecular weight of 637.30 g/mol. Its IUPAC name is 2-[[(4-bromo-6-methoxy-2-pyridinyl)amino]methyl]-6-fluorophenol;2-[[(6-bromo-2-methoxypyrimidin-4-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-[[(4-bromo-6-methoxy-2-pyridinyl)amino]methyl]-6-fluorophenol;2-[[(6-bromo-2-methoxypyrimidin-4-yl)amino]methyl]phenol
PubChem CID157113475
Molecular FormulaC25H24Br2FN5O4
Molecular Weight637.30 g/mol
Exact Mass635.02
IUPAC Name2-[[(4-bromo-6-methoxy-2-pyridinyl)amino]methyl]-6-fluorophenol;2-[[(6-bromo-2-methoxypyrimidin-4-yl)amino]methyl]phenol
SMILESCOc1cc(Br)cc(NCc2cccc(F)c2O)n1.COc1nc(Br)cc(NCc2ccccc2O)n1
InChIInChI=1S/C13H12BrFN2O2.C12H12BrN3O2/c1-19-12-6-9(14)5-11(17-12)16-7-8-3-2-4-10(15)13(8)18;1-18-12-15-10(13)6-11(16-12)14-7-8-4-2-3-5-9(8)17/h2-6,18H,7H2,1H3,(H,16,17);2-6,17H,7H2,1H3,(H,14,15,16)
InChIKeyAHCRZIIWLMYQPC-UHFFFAOYSA-N
XLogP5.87
TPSA121.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.30
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[(4-bromo-6-methoxy-2-pyridinyl)amino]methyl]-6-fluorophenol;2-[[(6-bromo-2-methoxypyrimidin-4-yl)amino]methyl]phenol with MolForge

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Launch Full Analysis

Related Compounds

2-[[(2-bromo-6-methoxy-4-pyridinyl)amino]methyl]-6-fluorophenol
CID 53250116
2-[[(6-bromo-4-methyl-2-pyridinyl)amino]methyl]phenol;2-[[(6-chloro-4-methoxy-2-pyridinyl)amino]methyl]phenol
CID 162150441
2-[(4-bromo-2,6-difluoroanilino)methyl]phenol
CID 65468718
2-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-6-fluorophenol
CID 115951715
2-[[(6-bromopyrazin-2-yl)amino]methyl]phenol
CID 53250722
2-[[(5-bromo-4-methoxy-2-pyridinyl)amino]methyl]phenol
CID 75470151
2-[(4-chloro-2,5-dimethoxyanilino)methyl]-6-fluorophenol
CID 115950931
2-[(2-bromo-4,6-dimethylanilino)methyl]-6-fluorophenol
CID 112607112
N-[(5-bromo-2-fluorophenyl)methyl]-6-ethoxypyridin-2-amine
CID 63590046
6-bromo-2-ethyl-N-[[2-(methoxymethyl)phenyl]methyl]pyrimidin-4-amine
CID 106192890
2-fluoro-6-[(quinolin-3-ylamino)methyl]phenol
CID 115951211
2-[(5-bromo-2,4-difluoroanilino)methyl]-6-methoxyphenol
CID 102852747

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-bromo-6-methoxy-2-pyridinyl)amino]methyl]-6-fluorophenol;2-[[(6-bromo-2-methoxypyrimidin-4-yl)amino]methyl]phenol?
The IUPAC name of 2-[[(4-bromo-6-methoxy-2-pyridinyl)amino]methyl]-6-fluorophenol;2-[[(6-bromo-2-methoxypyrimidin-4-yl)amino]methyl]phenol (CID 157113475) is 2-[[(4-bromo-6-methoxy-2-pyridinyl)amino]methyl]-6-fluorophenol;2-[[(6-bromo-2-methoxypyrimidin-4-yl)amino]methyl]phenol.
What is the SMILES notation for 2-[[(4-bromo-6-methoxy-2-pyridinyl)amino]methyl]-6-fluorophenol;2-[[(6-bromo-2-methoxypyrimidin-4-yl)amino]methyl]phenol?
The canonical SMILES for 2-[[(4-bromo-6-methoxy-2-pyridinyl)amino]methyl]-6-fluorophenol;2-[[(6-bromo-2-methoxypyrimidin-4-yl)amino]methyl]phenol is COc1cc(Br)cc(NCc2cccc(F)c2O)n1.COc1nc(Br)cc(NCc2ccccc2O)n1.
What is the InChIKey of 2-[[(4-bromo-6-methoxy-2-pyridinyl)amino]methyl]-6-fluorophenol;2-[[(6-bromo-2-methoxypyrimidin-4-yl)amino]methyl]phenol?
The InChIKey is AHCRZIIWLMYQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2.C12H12BrN3O2/c1-19-12-6-9(14)5-11(17-12)16-7-8-3-2-4-10(15)13(8)18;1-18-12-15-10(13)6-11(16-12)14-7-8-4-2-3-5-9(8)17/h2-6,18H,7H2,1H3,(H,16,17);2-6,17H,7H2,1H3,(H,14,15,16).
What are the key properties of 2-[[(4-bromo-6-methoxy-2-pyridinyl)amino]methyl]-6-fluorophenol;2-[[(6-bromo-2-methoxypyrimidin-4-yl)amino]methyl]phenol?
2-[[(4-bromo-6-methoxy-2-pyridinyl)amino]methyl]-6-fluorophenol;2-[[(6-bromo-2-methoxypyrimidin-4-yl)amino]methyl]phenol has a molecular weight of 637.30 g/mol, XLogP of 5.87, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-bromo-6-methoxy-2-pyridinyl)amino]methyl]-6-fluorophenol;2-[[(6-bromo-2-methoxypyrimidin-4-yl)amino]methyl]phenol is sourced from PubChem (CID 157113475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).