5-bromo-N-[(3-methoxyphenyl)-[(4-methoxyphenyl)methoxy]methyl]-3-nitropyridin-2-amine

C21H20BrN3O5 — CID 150270787

IUPAC5-bromo-N-[(3-methoxyphenyl)-[(4-methoxyphenyl)methoxy]methyl]-3-nitropyridin-2-amine
SMILESCOc1ccc(COC(Nc2ncc(Br)cc2[N+](=O)[O-])c2cccc(OC)c2)cc1
InChIInChI=1S/C21H20BrN3O5/c1-28-17-8-6-14(7-9-17)13-30-21(15-4-3-5-18(10-15)29-2)24-20-19(25(26)27)11-16(22)12-23-20/h3-12,21H,13H2,1-2H3,(H,23,24)
InChIKeyGDNCBZXMFZYUES-UHFFFAOYSA-N
MW474.31 g/mol
LogP5.10
Rot. Bonds9

About 5-bromo-N-[(3-methoxyphenyl)-[(4-methoxyphenyl)methoxy]methyl]-3-nitropyridin-2-amine

5-bromo-N-[(3-methoxyphenyl)-[(4-methoxyphenyl)methoxy]methyl]-3-nitropyridin-2-amine (PubChem CID 150270787) has the molecular formula C21H20BrN3O5 and a molecular weight of 474.31 g/mol. Its IUPAC name is 5-bromo-N-[(3-methoxyphenyl)-[(4-methoxyphenyl)methoxy]methyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[(3-methoxyphenyl)-[(4-methoxyphenyl)methoxy]methyl]-3-nitropyridin-2-amine
PubChem CID150270787
Molecular FormulaC21H20BrN3O5
Molecular Weight474.31 g/mol
Exact Mass473.06
IUPAC Name5-bromo-N-[(3-methoxyphenyl)-[(4-methoxyphenyl)methoxy]methyl]-3-nitropyridin-2-amine
SMILESCOc1ccc(COC(Nc2ncc(Br)cc2[N+](=O)[O-])c2cccc(OC)c2)cc1
InChIInChI=1S/C21H20BrN3O5/c1-28-17-8-6-14(7-9-17)13-30-21(15-4-3-5-18(10-15)29-2)24-20-19(25(26)27)11-16(22)12-23-20/h3-12,21H,13H2,1-2H3,(H,23,24)
InChIKeyGDNCBZXMFZYUES-UHFFFAOYSA-N
XLogP5.10
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.31
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-(4-methoxyphenyl)-3-nitropyridin-2-amine
CID 61375081
5-bromo-N-[2-(3-methoxyphenyl)ethyl]-3-nitropyridin-2-amine
CID 103768218
5-bromo-3-nitro-N-[(1S)-1-phenylethyl]pyridin-2-amine
CID 94190114
5-bromo-N-(2-methoxyphenyl)-3-nitropyridin-2-amine
CID 61375655
5-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 142291935
5-bromo-2-[(4-bromophenyl)methoxy]-3-nitropyridine
CID 82831572
3-bromo-5-[(5-methoxy-2-nitrophenoxy)methyl]pyridine
CID 102703224
5-bromo-3-nitro-N-(2-propan-2-ylphenyl)pyridin-2-amine
CID 63462837
N-[1-(4-aminophenyl)ethyl]-5-bromo-3-nitropyridin-2-amine
CID 116650532
2-[(5-bromo-3-nitro-2-pyridinyl)amino]-1-(3-methylphenyl)ethanol
CID 133375916
3-[(5-bromo-3-nitro-2-pyridinyl)amino]butan-1-ol
CID 80708503
2-N-(5-bromo-3-nitro-2-pyridinyl)hexane-1,2-diamine
CID 80704072

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-methoxyphenyl)-[(4-methoxyphenyl)methoxy]methyl]-3-nitropyridin-2-amine?
The IUPAC name of 5-bromo-N-[(3-methoxyphenyl)-[(4-methoxyphenyl)methoxy]methyl]-3-nitropyridin-2-amine (CID 150270787) is 5-bromo-N-[(3-methoxyphenyl)-[(4-methoxyphenyl)methoxy]methyl]-3-nitropyridin-2-amine.
What is the SMILES notation for 5-bromo-N-[(3-methoxyphenyl)-[(4-methoxyphenyl)methoxy]methyl]-3-nitropyridin-2-amine?
The canonical SMILES for 5-bromo-N-[(3-methoxyphenyl)-[(4-methoxyphenyl)methoxy]methyl]-3-nitropyridin-2-amine is COc1ccc(COC(Nc2ncc(Br)cc2[N+](=O)[O-])c2cccc(OC)c2)cc1.
What is the InChIKey of 5-bromo-N-[(3-methoxyphenyl)-[(4-methoxyphenyl)methoxy]methyl]-3-nitropyridin-2-amine?
The InChIKey is GDNCBZXMFZYUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O5/c1-28-17-8-6-14(7-9-17)13-30-21(15-4-3-5-18(10-15)29-2)24-20-19(25(26)27)11-16(22)12-23-20/h3-12,21H,13H2,1-2H3,(H,23,24).
What are the key properties of 5-bromo-N-[(3-methoxyphenyl)-[(4-methoxyphenyl)methoxy]methyl]-3-nitropyridin-2-amine?
5-bromo-N-[(3-methoxyphenyl)-[(4-methoxyphenyl)methoxy]methyl]-3-nitropyridin-2-amine has a molecular weight of 474.31 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-methoxyphenyl)-[(4-methoxyphenyl)methoxy]methyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 150270787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).