bis(benzene-1,4-diol);bis(5-imidazol-1-ylpyrimidine)

C26H24N8O4 — CID 139082392

IUPACbis(benzene-1,4-diol);bis(5-imidazol-1-ylpyrimidine)
SMILESOc1ccc(O)cc1.Oc1ccc(O)cc1.c1cn(-c2cncnc2)cn1.c1cn(-c2cncnc2)cn1
InChIInChI=1S/2C7H6N4.2C6H6O2/c2*1-2-11(6-8-1)7-3-9-5-10-4-7;2*7-5-1-2-6(8)4-3-5/h2*1-6H;2*1-4,7-8H
InChIKeyKRXHAZCTWPHZAL-UHFFFAOYSA-N
MW512.53 g/mol
LogP3.52
Rot. Bonds2

About bis(benzene-1,4-diol);bis(5-imidazol-1-ylpyrimidine)

bis(benzene-1,4-diol);bis(5-imidazol-1-ylpyrimidine) (PubChem CID 139082392) has the molecular formula C26H24N8O4 and a molecular weight of 512.53 g/mol. Its IUPAC name is bis(benzene-1,4-diol);bis(5-imidazol-1-ylpyrimidine).

Molecular Properties

Compound Namebis(benzene-1,4-diol);bis(5-imidazol-1-ylpyrimidine)
PubChem CID139082392
Molecular FormulaC26H24N8O4
Molecular Weight512.53 g/mol
Exact Mass512.19
IUPAC Namebis(benzene-1,4-diol);bis(5-imidazol-1-ylpyrimidine)
SMILESOc1ccc(O)cc1.Oc1ccc(O)cc1.c1cn(-c2cncnc2)cn1.c1cn(-c2cncnc2)cn1
InChIInChI=1S/2C7H6N4.2C6H6O2/c2*1-2-11(6-8-1)7-3-9-5-10-4-7;2*7-5-1-2-6(8)4-3-5/h2*1-6H;2*1-4,7-8H
InChIKeyKRXHAZCTWPHZAL-UHFFFAOYSA-N
XLogP3.52
TPSA168.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(benzene-1,4-diol);bis(5-imidazol-1-ylpyrimidine)?
The IUPAC name of bis(benzene-1,4-diol);bis(5-imidazol-1-ylpyrimidine) (CID 139082392) is bis(benzene-1,4-diol);bis(5-imidazol-1-ylpyrimidine).
What is the SMILES notation for bis(benzene-1,4-diol);bis(5-imidazol-1-ylpyrimidine)?
The canonical SMILES for bis(benzene-1,4-diol);bis(5-imidazol-1-ylpyrimidine) is Oc1ccc(O)cc1.Oc1ccc(O)cc1.c1cn(-c2cncnc2)cn1.c1cn(-c2cncnc2)cn1.
What is the InChIKey of bis(benzene-1,4-diol);bis(5-imidazol-1-ylpyrimidine)?
The InChIKey is KRXHAZCTWPHZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6N4.2C6H6O2/c2*1-2-11(6-8-1)7-3-9-5-10-4-7;2*7-5-1-2-6(8)4-3-5/h2*1-6H;2*1-4,7-8H.
What are the key properties of bis(benzene-1,4-diol);bis(5-imidazol-1-ylpyrimidine)?
bis(benzene-1,4-diol);bis(5-imidazol-1-ylpyrimidine) has a molecular weight of 512.53 g/mol, XLogP of 3.52, 2 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzene-1,4-diol);bis(5-imidazol-1-ylpyrimidine) is sourced from PubChem (CID 139082392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).