(4E,5Z)-4,5-bis[(6-bromoquinazolin-4-yl)hydrazinylidene]pentane-1,2,3-triol

C21H18Br2N8O3 — CID 54611941

IUPAC(4E,5Z)-4,5-bis[(6-bromoquinazolin-4-yl)hydrazinylidene]pentane-1,2,3-triol
SMILESOCC(O)C(O)C(/C=N\Nc1ncnc2ccc(Br)cc12)=N/Nc1ncnc2ccc(Br)cc12
InChIInChI=1S/C21H18Br2N8O3/c22-11-1-3-15-13(5-11)20(26-9-24-15)30-28-7-17(19(34)18(33)8-32)29-31-21-14-6-12(23)2-4-16(14)25-10-27-21/h1-7,9-10,18-19,32-34H,8H2,(H,24,26,30)(H,25,27,31)/b28-7-,29-17+
InChIKeyBCYSHCNCOPMWBX-XJFZXDPTSA-N
MW590.24 g/mol
LogP2.68
Rot. Bonds8

About (4E,5Z)-4,5-bis[(6-bromoquinazolin-4-yl)hydrazinylidene]pentane-1,2,3-triol

(4E,5Z)-4,5-bis[(6-bromoquinazolin-4-yl)hydrazinylidene]pentane-1,2,3-triol (PubChem CID 54611941) has the molecular formula C21H18Br2N8O3 and a molecular weight of 590.24 g/mol. Its IUPAC name is (4E,5Z)-4,5-bis[(6-bromoquinazolin-4-yl)hydrazinylidene]pentane-1,2,3-triol.

Molecular Properties

Compound Name(4E,5Z)-4,5-bis[(6-bromoquinazolin-4-yl)hydrazinylidene]pentane-1,2,3-triol
PubChem CID54611941
Molecular FormulaC21H18Br2N8O3
Molecular Weight590.24 g/mol
Exact Mass587.99
IUPAC Name(4E,5Z)-4,5-bis[(6-bromoquinazolin-4-yl)hydrazinylidene]pentane-1,2,3-triol
SMILESOCC(O)C(O)C(/C=N\Nc1ncnc2ccc(Br)cc12)=N/Nc1ncnc2ccc(Br)cc12
InChIInChI=1S/C21H18Br2N8O3/c22-11-1-3-15-13(5-11)20(26-9-24-15)30-28-7-17(19(34)18(33)8-32)29-31-21-14-6-12(23)2-4-16(14)25-10-27-21/h1-7,9-10,18-19,32-34H,8H2,(H,24,26,30)(H,25,27,31)/b28-7-,29-17+
InChIKeyBCYSHCNCOPMWBX-XJFZXDPTSA-N
XLogP2.68
TPSA161.03 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.24
LogP ≤ 52.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,5Z)-4,5-bis[(6-bromoquinazolin-4-yl)hydrazinylidene]pentane-1,2,3-triol?
The IUPAC name of (4E,5Z)-4,5-bis[(6-bromoquinazolin-4-yl)hydrazinylidene]pentane-1,2,3-triol (CID 54611941) is (4E,5Z)-4,5-bis[(6-bromoquinazolin-4-yl)hydrazinylidene]pentane-1,2,3-triol.
What is the SMILES notation for (4E,5Z)-4,5-bis[(6-bromoquinazolin-4-yl)hydrazinylidene]pentane-1,2,3-triol?
The canonical SMILES for (4E,5Z)-4,5-bis[(6-bromoquinazolin-4-yl)hydrazinylidene]pentane-1,2,3-triol is OCC(O)C(O)C(/C=N\Nc1ncnc2ccc(Br)cc12)=N/Nc1ncnc2ccc(Br)cc12.
What is the InChIKey of (4E,5Z)-4,5-bis[(6-bromoquinazolin-4-yl)hydrazinylidene]pentane-1,2,3-triol?
The InChIKey is BCYSHCNCOPMWBX-XJFZXDPTSA-N. The full InChI is InChI=1S/C21H18Br2N8O3/c22-11-1-3-15-13(5-11)20(26-9-24-15)30-28-7-17(19(34)18(33)8-32)29-31-21-14-6-12(23)2-4-16(14)25-10-27-21/h1-7,9-10,18-19,32-34H,8H2,(H,24,26,30)(H,25,27,31)/b28-7-,29-17+.
What are the key properties of (4E,5Z)-4,5-bis[(6-bromoquinazolin-4-yl)hydrazinylidene]pentane-1,2,3-triol?
(4E,5Z)-4,5-bis[(6-bromoquinazolin-4-yl)hydrazinylidene]pentane-1,2,3-triol has a molecular weight of 590.24 g/mol, XLogP of 2.68, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5Z)-4,5-bis[(6-bromoquinazolin-4-yl)hydrazinylidene]pentane-1,2,3-triol is sourced from PubChem (CID 54611941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).