5-bromo-3-hexoxy-6-(2-methoxy-4-propan-2-yloxyphenyl)-N-methylpyrazin-2-amine

C21H30BrN3O3 — CID 87956170

IUPAC5-bromo-3-hexoxy-6-(2-methoxy-4-propan-2-yloxyphenyl)-N-methylpyrazin-2-amine
SMILESCCCCCCOc1nc(Br)c(-c2ccc(OC(C)C)cc2OC)nc1NC
InChIInChI=1S/C21H30BrN3O3/c1-6-7-8-9-12-27-21-20(23-4)24-18(19(22)25-21)16-11-10-15(28-14(2)3)13-17(16)26-5/h10-11,13-14H,6-9,12H2,1-5H3,(H,23,24)
InChIKeyFSQHOGFTXYSVTE-UHFFFAOYSA-N
MW452.39 g/mol
LogP5.70
Rot. Bonds11

About 5-bromo-3-hexoxy-6-(2-methoxy-4-propan-2-yloxyphenyl)-N-methylpyrazin-2-amine

5-bromo-3-hexoxy-6-(2-methoxy-4-propan-2-yloxyphenyl)-N-methylpyrazin-2-amine (PubChem CID 87956170) has the molecular formula C21H30BrN3O3 and a molecular weight of 452.39 g/mol. Its IUPAC name is 5-bromo-3-hexoxy-6-(2-methoxy-4-propan-2-yloxyphenyl)-N-methylpyrazin-2-amine.

Molecular Properties

Compound Name5-bromo-3-hexoxy-6-(2-methoxy-4-propan-2-yloxyphenyl)-N-methylpyrazin-2-amine
PubChem CID87956170
Molecular FormulaC21H30BrN3O3
Molecular Weight452.39 g/mol
Exact Mass451.15
IUPAC Name5-bromo-3-hexoxy-6-(2-methoxy-4-propan-2-yloxyphenyl)-N-methylpyrazin-2-amine
SMILESCCCCCCOc1nc(Br)c(-c2ccc(OC(C)C)cc2OC)nc1NC
InChIInChI=1S/C21H30BrN3O3/c1-6-7-8-9-12-27-21-20(23-4)24-18(19(22)25-21)16-11-10-15(28-14(2)3)13-17(16)26-5/h10-11,13-14H,6-9,12H2,1-5H3,(H,23,24)
InChIKeyFSQHOGFTXYSVTE-UHFFFAOYSA-N
XLogP5.70
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.39
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-hexan-3-yloxy-6-(2-methoxy-4-propan-2-yloxyphenyl)-N,5-dimethylpyrazin-2-amine
CID 58804434
5-bromo-6-(2-chloro-4-methoxyphenyl)-3-hexan-3-yloxy-N-methylpyrazin-2-amine
CID 58804456
2-(4-dodecoxy-2-methoxyphenyl)-4,6-diphenyl-1,3,5-triazine
CID 101057041
1-bromo-4-butoxy-2-methoxybenzene
CID 90315981
5-(4-ethoxy-2-methoxyphenyl)-3-ethyl-6-methoxy-N-pentylpyrazin-2-amine
CID 70104981
1-methoxy-4-tetradecoxybenzene
CID 91712423
2-(2-methoxy-4-propan-2-yloxyphenyl)pyrazine
CID 22249015
3-(4-hexoxy-3-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide
CID 2791081
4-hexoxy-N-[2-(4-methoxyphenoxy)propyl]aniline
CID 54798778
N-[(2-hexoxy-3-methoxyphenyl)methyl]-1-(4-propan-2-yloxyphenyl)methanamine
CID 54848693
5-ethyl-N-methyl-6-(2-methyl-6-morpholin-4-yl-3-pyridinyl)-3-pentoxypyrazin-2-amine
CID 90766313
2-(2-methoxy-4-octadecoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline
CID 10974012

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-hexoxy-6-(2-methoxy-4-propan-2-yloxyphenyl)-N-methylpyrazin-2-amine?
The IUPAC name of 5-bromo-3-hexoxy-6-(2-methoxy-4-propan-2-yloxyphenyl)-N-methylpyrazin-2-amine (CID 87956170) is 5-bromo-3-hexoxy-6-(2-methoxy-4-propan-2-yloxyphenyl)-N-methylpyrazin-2-amine.
What is the SMILES notation for 5-bromo-3-hexoxy-6-(2-methoxy-4-propan-2-yloxyphenyl)-N-methylpyrazin-2-amine?
The canonical SMILES for 5-bromo-3-hexoxy-6-(2-methoxy-4-propan-2-yloxyphenyl)-N-methylpyrazin-2-amine is CCCCCCOc1nc(Br)c(-c2ccc(OC(C)C)cc2OC)nc1NC.
What is the InChIKey of 5-bromo-3-hexoxy-6-(2-methoxy-4-propan-2-yloxyphenyl)-N-methylpyrazin-2-amine?
The InChIKey is FSQHOGFTXYSVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrN3O3/c1-6-7-8-9-12-27-21-20(23-4)24-18(19(22)25-21)16-11-10-15(28-14(2)3)13-17(16)26-5/h10-11,13-14H,6-9,12H2,1-5H3,(H,23,24).
What are the key properties of 5-bromo-3-hexoxy-6-(2-methoxy-4-propan-2-yloxyphenyl)-N-methylpyrazin-2-amine?
5-bromo-3-hexoxy-6-(2-methoxy-4-propan-2-yloxyphenyl)-N-methylpyrazin-2-amine has a molecular weight of 452.39 g/mol, XLogP of 5.70, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-hexoxy-6-(2-methoxy-4-propan-2-yloxyphenyl)-N-methylpyrazin-2-amine is sourced from PubChem (CID 87956170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).