2-[(1Z)-1,4,4-triamino-3-[(6Z)-5-(5-bromopyrimidin-2-yl)-5-ethyl-3-methyl-2,3,4,8-tetrahydroazocin-1-yl]buta-1,3-dienyl]phenol

C24H31BrN6O — CID 163401221

IUPAC2-[(1Z)-1,4,4-triamino-3-[(6Z)-5-(5-bromopyrimidin-2-yl)-5-ethyl-3-methyl-2,3,4,8-tetrahydroazocin-1-yl]buta-1,3-dienyl]phenol
SMILESCCC1(c2ncc(Br)cn2)/C=C\CN(C(/C=C(\N)c2ccccc2O)=C(N)N)CC(C)C1
InChIInChI=1S/C24H31BrN6O/c1-3-24(23-29-13-17(25)14-30-23)9-6-10-31(15-16(2)12-24)20(22(27)28)11-19(26)18-7-4-5-8-21(18)32/h4-9,11,13-14,16,32H,3,10,12,15,26-28H2,1-2H3/b9-6-,19-11-
InChIKeyQQEHQHNAZNBENZ-IMTZJUOYSA-N
MW499.46 g/mol
LogP3.58
Rot. Bonds5

About 2-[(1Z)-1,4,4-triamino-3-[(6Z)-5-(5-bromopyrimidin-2-yl)-5-ethyl-3-methyl-2,3,4,8-tetrahydroazocin-1-yl]buta-1,3-dienyl]phenol

2-[(1Z)-1,4,4-triamino-3-[(6Z)-5-(5-bromopyrimidin-2-yl)-5-ethyl-3-methyl-2,3,4,8-tetrahydroazocin-1-yl]buta-1,3-dienyl]phenol (PubChem CID 163401221) has the molecular formula C24H31BrN6O and a molecular weight of 499.46 g/mol. Its IUPAC name is 2-[(1Z)-1,4,4-triamino-3-[(6Z)-5-(5-bromopyrimidin-2-yl)-5-ethyl-3-methyl-2,3,4,8-tetrahydroazocin-1-yl]buta-1,3-dienyl]phenol.

Molecular Properties

Compound Name2-[(1Z)-1,4,4-triamino-3-[(6Z)-5-(5-bromopyrimidin-2-yl)-5-ethyl-3-methyl-2,3,4,8-tetrahydroazocin-1-yl]buta-1,3-dienyl]phenol
PubChem CID163401221
Molecular FormulaC24H31BrN6O
Molecular Weight499.46 g/mol
Exact Mass498.17
IUPAC Name2-[(1Z)-1,4,4-triamino-3-[(6Z)-5-(5-bromopyrimidin-2-yl)-5-ethyl-3-methyl-2,3,4,8-tetrahydroazocin-1-yl]buta-1,3-dienyl]phenol
SMILESCCC1(c2ncc(Br)cn2)/C=C\CN(C(/C=C(\N)c2ccccc2O)=C(N)N)CC(C)C1
InChIInChI=1S/C24H31BrN6O/c1-3-24(23-29-13-17(25)14-30-23)9-6-10-31(15-16(2)12-24)20(22(27)28)11-19(26)18-7-4-5-8-21(18)32/h4-9,11,13-14,16,32H,3,10,12,15,26-28H2,1-2H3/b9-6-,19-11-
InChIKeyQQEHQHNAZNBENZ-IMTZJUOYSA-N
XLogP3.58
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.46
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-1,4,4-triamino-3-[(6Z)-5-(5-bromopyrimidin-2-yl)-5-ethyl-3-methyl-2,3,4,8-tetrahydroazocin-1-yl]buta-1,3-dienyl]phenol?
The IUPAC name of 2-[(1Z)-1,4,4-triamino-3-[(6Z)-5-(5-bromopyrimidin-2-yl)-5-ethyl-3-methyl-2,3,4,8-tetrahydroazocin-1-yl]buta-1,3-dienyl]phenol (CID 163401221) is 2-[(1Z)-1,4,4-triamino-3-[(6Z)-5-(5-bromopyrimidin-2-yl)-5-ethyl-3-methyl-2,3,4,8-tetrahydroazocin-1-yl]buta-1,3-dienyl]phenol.
What is the SMILES notation for 2-[(1Z)-1,4,4-triamino-3-[(6Z)-5-(5-bromopyrimidin-2-yl)-5-ethyl-3-methyl-2,3,4,8-tetrahydroazocin-1-yl]buta-1,3-dienyl]phenol?
The canonical SMILES for 2-[(1Z)-1,4,4-triamino-3-[(6Z)-5-(5-bromopyrimidin-2-yl)-5-ethyl-3-methyl-2,3,4,8-tetrahydroazocin-1-yl]buta-1,3-dienyl]phenol is CCC1(c2ncc(Br)cn2)/C=C\CN(C(/C=C(\N)c2ccccc2O)=C(N)N)CC(C)C1.
What is the InChIKey of 2-[(1Z)-1,4,4-triamino-3-[(6Z)-5-(5-bromopyrimidin-2-yl)-5-ethyl-3-methyl-2,3,4,8-tetrahydroazocin-1-yl]buta-1,3-dienyl]phenol?
The InChIKey is QQEHQHNAZNBENZ-IMTZJUOYSA-N. The full InChI is InChI=1S/C24H31BrN6O/c1-3-24(23-29-13-17(25)14-30-23)9-6-10-31(15-16(2)12-24)20(22(27)28)11-19(26)18-7-4-5-8-21(18)32/h4-9,11,13-14,16,32H,3,10,12,15,26-28H2,1-2H3/b9-6-,19-11-.
What are the key properties of 2-[(1Z)-1,4,4-triamino-3-[(6Z)-5-(5-bromopyrimidin-2-yl)-5-ethyl-3-methyl-2,3,4,8-tetrahydroazocin-1-yl]buta-1,3-dienyl]phenol?
2-[(1Z)-1,4,4-triamino-3-[(6Z)-5-(5-bromopyrimidin-2-yl)-5-ethyl-3-methyl-2,3,4,8-tetrahydroazocin-1-yl]buta-1,3-dienyl]phenol has a molecular weight of 499.46 g/mol, XLogP of 3.58, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-1,4,4-triamino-3-[(6Z)-5-(5-bromopyrimidin-2-yl)-5-ethyl-3-methyl-2,3,4,8-tetrahydroazocin-1-yl]buta-1,3-dienyl]phenol is sourced from PubChem (CID 163401221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).