4-(4-bromo-2,6-dimethylphenyl)-6-methyl-8-pentoxy-2,3-dihydro-1H-pyrido[2,3-b]pyrazine

C21H28BrN3O — CID 91261904

IUPAC4-(4-bromo-2,6-dimethylphenyl)-6-methyl-8-pentoxy-2,3-dihydro-1H-pyrido[2,3-b]pyrazine
SMILESCCCCCOc1cc(C)nc2c1NCCN2c1c(C)cc(Br)cc1C
InChIInChI=1S/C21H28BrN3O/c1-5-6-7-10-26-18-13-16(4)24-21-19(18)23-8-9-25(21)20-14(2)11-17(22)12-15(20)3/h11-13,23H,5-10H2,1-4H3
InChIKeyQRNRFZZXZVQQIE-UHFFFAOYSA-N
MW418.38 g/mol
LogP5.90
Rot. Bonds6

About 4-(4-bromo-2,6-dimethylphenyl)-6-methyl-8-pentoxy-2,3-dihydro-1H-pyrido[2,3-b]pyrazine

4-(4-bromo-2,6-dimethylphenyl)-6-methyl-8-pentoxy-2,3-dihydro-1H-pyrido[2,3-b]pyrazine (PubChem CID 91261904) has the molecular formula C21H28BrN3O and a molecular weight of 418.38 g/mol. Its IUPAC name is 4-(4-bromo-2,6-dimethylphenyl)-6-methyl-8-pentoxy-2,3-dihydro-1H-pyrido[2,3-b]pyrazine.

Molecular Properties

Compound Name4-(4-bromo-2,6-dimethylphenyl)-6-methyl-8-pentoxy-2,3-dihydro-1H-pyrido[2,3-b]pyrazine
PubChem CID91261904
Molecular FormulaC21H28BrN3O
Molecular Weight418.38 g/mol
Exact Mass417.14
IUPAC Name4-(4-bromo-2,6-dimethylphenyl)-6-methyl-8-pentoxy-2,3-dihydro-1H-pyrido[2,3-b]pyrazine
SMILESCCCCCOc1cc(C)nc2c1NCCN2c1c(C)cc(Br)cc1C
InChIInChI=1S/C21H28BrN3O/c1-5-6-7-10-26-18-13-16(4)24-21-19(18)23-8-9-25(21)20-14(2)11-17(22)12-15(20)3/h11-13,23H,5-10H2,1-4H3
InChIKeyQRNRFZZXZVQQIE-UHFFFAOYSA-N
XLogP5.90
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.38
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-bromo-2,6-dimethylphenyl)-6-methyl-8-pentoxy-2,3-dihydro-1H-pyrido[2,3-b]pyrazine with MolForge

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Related Compounds

1,5-dimethyl-7-pentoxy-3-(2,4,6-trimethylphenyl)imidazo[4,5-b]pyridin-2-one
CID 91530697
2,6-dimethyl-4-pentoxypyridine-3-carboxylic acid
CID 81053245
1,4-dibromo-2,5-dihexoxybenzene;1,3,5-tribromobenzene
CID 161271933
4-bromo-2-hexoxy-1-methylbenzene
CID 59244054
1-(4-hexoxy-3-methylphenyl)piperazine
CID 63214255
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene
CID 132991294
1,2-dibromo-4,5-didecoxybenzene
CID 71339465
6-bromo-1-[1-(1-methoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridin-4-yl]-8-methyl-3,4-dihydro-2H-quinoline
CID 70104506
5-bromo-1-(chloromethyl)-3-methyl-2-pentoxybenzene
CID 112621234
5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene
CID 58759064
1,2,4,5-tetrakis-decoxybenzene
CID 10556791

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2,6-dimethylphenyl)-6-methyl-8-pentoxy-2,3-dihydro-1H-pyrido[2,3-b]pyrazine?
The IUPAC name of 4-(4-bromo-2,6-dimethylphenyl)-6-methyl-8-pentoxy-2,3-dihydro-1H-pyrido[2,3-b]pyrazine (CID 91261904) is 4-(4-bromo-2,6-dimethylphenyl)-6-methyl-8-pentoxy-2,3-dihydro-1H-pyrido[2,3-b]pyrazine.
What is the SMILES notation for 4-(4-bromo-2,6-dimethylphenyl)-6-methyl-8-pentoxy-2,3-dihydro-1H-pyrido[2,3-b]pyrazine?
The canonical SMILES for 4-(4-bromo-2,6-dimethylphenyl)-6-methyl-8-pentoxy-2,3-dihydro-1H-pyrido[2,3-b]pyrazine is CCCCCOc1cc(C)nc2c1NCCN2c1c(C)cc(Br)cc1C.
What is the InChIKey of 4-(4-bromo-2,6-dimethylphenyl)-6-methyl-8-pentoxy-2,3-dihydro-1H-pyrido[2,3-b]pyrazine?
The InChIKey is QRNRFZZXZVQQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN3O/c1-5-6-7-10-26-18-13-16(4)24-21-19(18)23-8-9-25(21)20-14(2)11-17(22)12-15(20)3/h11-13,23H,5-10H2,1-4H3.
What are the key properties of 4-(4-bromo-2,6-dimethylphenyl)-6-methyl-8-pentoxy-2,3-dihydro-1H-pyrido[2,3-b]pyrazine?
4-(4-bromo-2,6-dimethylphenyl)-6-methyl-8-pentoxy-2,3-dihydro-1H-pyrido[2,3-b]pyrazine has a molecular weight of 418.38 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2,6-dimethylphenyl)-6-methyl-8-pentoxy-2,3-dihydro-1H-pyrido[2,3-b]pyrazine is sourced from PubChem (CID 91261904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).