2-bromo-3-fluoro-4-methoxypyridine;N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methoxypyridin-2-amine

C21H22BrF2N3O4 — CID 167698309

IUPAC2-bromo-3-fluoro-4-methoxypyridine;N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methoxypyridin-2-amine
SMILESCOc1ccc(CNc2nccc(OC)c2F)c(OC)c1.COc1ccnc(Br)c1F
InChIInChI=1S/C15H17FN2O3.C6H5BrFNO/c1-19-11-5-4-10(13(8-11)21-3)9-18-15-14(16)12(20-2)6-7-17-15;1-10-4-2-3-9-6(7)5(4)8/h4-8H,9H2,1-3H3,(H,17,18);2-3H,1H3
InChIKeyXZNCTJDJWGILLH-UHFFFAOYSA-N
MW498.32 g/mol
LogP4.85
Rot. Bonds7

About 2-bromo-3-fluoro-4-methoxypyridine;N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methoxypyridin-2-amine

2-bromo-3-fluoro-4-methoxypyridine;N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methoxypyridin-2-amine (PubChem CID 167698309) has the molecular formula C21H22BrF2N3O4 and a molecular weight of 498.32 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-methoxypyridine;N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methoxypyridin-2-amine.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-methoxypyridine;N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methoxypyridin-2-amine
PubChem CID167698309
Molecular FormulaC21H22BrF2N3O4
Molecular Weight498.32 g/mol
Exact Mass497.08
IUPAC Name2-bromo-3-fluoro-4-methoxypyridine;N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methoxypyridin-2-amine
SMILESCOc1ccc(CNc2nccc(OC)c2F)c(OC)c1.COc1ccnc(Br)c1F
InChIInChI=1S/C15H17FN2O3.C6H5BrFNO/c1-19-11-5-4-10(13(8-11)21-3)9-18-15-14(16)12(20-2)6-7-17-15;1-10-4-2-3-9-6(7)5(4)8/h4-8H,9H2,1-3H3,(H,17,18);2-3H,1H3
InChIKeyXZNCTJDJWGILLH-UHFFFAOYSA-N
XLogP4.85
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.32
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methoxypyridin-2-amine
CID 155166582
5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-3-fluoropyridin-2-amine
CID 104923949
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]pyridin-2-amine
CID 55189857
N-[(2,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydro-2,6-naphthyridin-1-amine
CID 162376872
4-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoroaniline
CID 65470060
4-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoropyrimidine-2,4-diamine
CID 80829199
6-bromo-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine
CID 67085882
5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-hydrazinylpyrimidin-4-amine
CID 80906951
N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2H-pyrazolo[4,3-c]pyridin-4-amine;ethane
CID 153349161
2-bromo-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoroaniline
CID 107633034
N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-2H-pyrazolo[4,3-c]pyridin-4-amine;molecular hydrogen
CID 160683192
N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-[[5-(3-fluoro-2-pyridinyl)-4-methyl-3-pyridinyl]methyl]pyridin-2-amine
CID 174161551

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-methoxypyridine;N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methoxypyridin-2-amine?
The IUPAC name of 2-bromo-3-fluoro-4-methoxypyridine;N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methoxypyridin-2-amine (CID 167698309) is 2-bromo-3-fluoro-4-methoxypyridine;N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methoxypyridin-2-amine.
What is the SMILES notation for 2-bromo-3-fluoro-4-methoxypyridine;N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methoxypyridin-2-amine?
The canonical SMILES for 2-bromo-3-fluoro-4-methoxypyridine;N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methoxypyridin-2-amine is COc1ccc(CNc2nccc(OC)c2F)c(OC)c1.COc1ccnc(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-methoxypyridine;N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methoxypyridin-2-amine?
The InChIKey is XZNCTJDJWGILLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3.C6H5BrFNO/c1-19-11-5-4-10(13(8-11)21-3)9-18-15-14(16)12(20-2)6-7-17-15;1-10-4-2-3-9-6(7)5(4)8/h4-8H,9H2,1-3H3,(H,17,18);2-3H,1H3.
What are the key properties of 2-bromo-3-fluoro-4-methoxypyridine;N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methoxypyridin-2-amine?
2-bromo-3-fluoro-4-methoxypyridine;N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methoxypyridin-2-amine has a molecular weight of 498.32 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-methoxypyridine;N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methoxypyridin-2-amine is sourced from PubChem (CID 167698309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).