N,N-dibenzyl-6-bromo-5-fluoro-2-methoxypyridin-3-amine

C20H18BrFN2O — CID 171619528

IUPACN,N-dibenzyl-6-bromo-5-fluoro-2-methoxypyridin-3-amine
SMILESCOc1nc(Br)c(F)cc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H18BrFN2O/c1-25-20-18(12-17(22)19(21)23-20)24(13-15-8-4-2-5-9-15)14-16-10-6-3-7-11-16/h2-12H,13-14H2,1H3
InChIKeyVLSCJFMXWYGCDF-UHFFFAOYSA-N
MW401.28 g/mol
LogP5.20
Rot. Bonds6

About N,N-dibenzyl-6-bromo-5-fluoro-2-methoxypyridin-3-amine

N,N-dibenzyl-6-bromo-5-fluoro-2-methoxypyridin-3-amine (PubChem CID 171619528) has the molecular formula C20H18BrFN2O and a molecular weight of 401.28 g/mol. Its IUPAC name is N,N-dibenzyl-6-bromo-5-fluoro-2-methoxypyridin-3-amine.

Molecular Properties

Compound NameN,N-dibenzyl-6-bromo-5-fluoro-2-methoxypyridin-3-amine
PubChem CID171619528
Molecular FormulaC20H18BrFN2O
Molecular Weight401.28 g/mol
Exact Mass400.06
IUPAC NameN,N-dibenzyl-6-bromo-5-fluoro-2-methoxypyridin-3-amine
SMILESCOc1nc(Br)c(F)cc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H18BrFN2O/c1-25-20-18(12-17(22)19(21)23-20)24(13-15-8-4-2-5-9-15)14-16-10-6-3-7-11-16/h2-12H,13-14H2,1H3
InChIKeyVLSCJFMXWYGCDF-UHFFFAOYSA-N
XLogP5.20
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.28
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-fluoro-6-methoxy-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 164907964
5-bromo-3-fluoro-2-methoxy-6-phenylmethoxypyridine
CID 67127321
N,N-dibenzyl-5-fluoro-4-methyl-2-phenylmethoxyaniline
CID 167437602
N-benzyl-5-bromo-4-methoxy-N-propylpyrimidin-2-amine
CID 106998746
5-bromo-4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 170041237
4-bromo-2-fluoro-5-methylaniline;N,N-dibenzyl-4-bromo-2-fluoro-5-methylaniline
CID 160989196
N,N-dibenzyl-4-bromo-2-ethoxyaniline
CID 70557842
2-[(5-amino-6-methoxy-2-pyridinyl)-benzylamino]ethanol
CID 62114263
5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dimethylaniline
CID 170423235
N,N-dibenzyl-4-bromo-2-methoxy-6-methylaniline
CID 155139059
4-(aminomethyl)-N,N-dibenzyl-2-bromoaniline
CID 130164745
5-bromo-4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]aniline
CID 170357137

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-6-bromo-5-fluoro-2-methoxypyridin-3-amine?
The IUPAC name of N,N-dibenzyl-6-bromo-5-fluoro-2-methoxypyridin-3-amine (CID 171619528) is N,N-dibenzyl-6-bromo-5-fluoro-2-methoxypyridin-3-amine.
What is the SMILES notation for N,N-dibenzyl-6-bromo-5-fluoro-2-methoxypyridin-3-amine?
The canonical SMILES for N,N-dibenzyl-6-bromo-5-fluoro-2-methoxypyridin-3-amine is COc1nc(Br)c(F)cc1N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-6-bromo-5-fluoro-2-methoxypyridin-3-amine?
The InChIKey is VLSCJFMXWYGCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN2O/c1-25-20-18(12-17(22)19(21)23-20)24(13-15-8-4-2-5-9-15)14-16-10-6-3-7-11-16/h2-12H,13-14H2,1H3.
What are the key properties of N,N-dibenzyl-6-bromo-5-fluoro-2-methoxypyridin-3-amine?
N,N-dibenzyl-6-bromo-5-fluoro-2-methoxypyridin-3-amine has a molecular weight of 401.28 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-6-bromo-5-fluoro-2-methoxypyridin-3-amine is sourced from PubChem (CID 171619528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).