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

C32H26N8O2 — CID 139196666

IUPACbenzene-1,4-diol;bis(5-(4-imidazol-1-ylphenyl)pyrimidine)
SMILESOc1ccc(O)cc1.c1cn(-c2ccc(-c3cncnc3)cc2)cn1.c1cn(-c2ccc(-c3cncnc3)cc2)cn1
InChIInChI=1S/2C13H10N4.C6H6O2/c2*1-3-13(17-6-5-14-10-17)4-2-11(1)12-7-15-9-16-8-12;7-5-1-2-6(8)4-3-5/h2*1-10H;1-4,7-8H
InChIKeySSPBQKHFRJYGDW-UHFFFAOYSA-N
MW554.61 g/mol
LogP5.76
Rot. Bonds4

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

benzene-1,4-diol;bis(5-(4-imidazol-1-ylphenyl)pyrimidine) (PubChem CID 139196666) has the molecular formula C32H26N8O2 and a molecular weight of 554.61 g/mol. Its IUPAC name is benzene-1,4-diol;bis(5-(4-imidazol-1-ylphenyl)pyrimidine).

Molecular Properties

Compound Namebenzene-1,4-diol;bis(5-(4-imidazol-1-ylphenyl)pyrimidine)
PubChem CID139196666
Molecular FormulaC32H26N8O2
Molecular Weight554.61 g/mol
Exact Mass554.22
IUPAC Namebenzene-1,4-diol;bis(5-(4-imidazol-1-ylphenyl)pyrimidine)
SMILESOc1ccc(O)cc1.c1cn(-c2ccc(-c3cncnc3)cc2)cn1.c1cn(-c2ccc(-c3cncnc3)cc2)cn1
InChIInChI=1S/2C13H10N4.C6H6O2/c2*1-3-13(17-6-5-14-10-17)4-2-11(1)12-7-15-9-16-8-12;7-5-1-2-6(8)4-3-5/h2*1-10H;1-4,7-8H
InChIKeySSPBQKHFRJYGDW-UHFFFAOYSA-N
XLogP5.76
TPSA127.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.61
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[16-(3-Phenylpropyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaen-4-yl]phenol chloride
CID 168275725
4-(16-Methyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaen-4-yl)phenol chloride
CID 168293812
2-[[2-(2-Hydroxyphenyl)-4-(4-methylpiperazin-1-yl)imidazo[4,5-c]pyridin-1-yl]methyl]phenol
CID 145955961
4-[5-[3-[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]imidazo[4,5-c]pyridin-2-yl]phenol
CID 136392151
3,5-Difluoro-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-propan-2-ylpurin-9-yl]phenol;3-fluoro-4-[8-propan-2-yl-2-[3-(trifluoromethyl)phenyl]purin-9-yl]phenol
CID 158991081
1-[5-[6-[1-(4-Fluorophenyl)-1-hydroxy-2-imidazol-1-ylethyl]-3-pyridinyl]-2-pyridinyl]-2-imidazol-1-yl-1-phenylethanol
CID 178019194
4-[2-[[9-Phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]ethyl]phenol
CID 117086418
Benzene-1,4-diol-5-(1H-imidazol-1-yl)pyrimidine (1/1)
CID 139082392
Benzene-1,3-diol;5-(4-imidazol-1-ylphenyl)pyrimidine
CID 139196668
Benzene-1,4-diol;bis(5-pyridin-4-ylpyrimidine)
CID 139196670
KEPCY17 4-HO-PhC(CN)=NOH, [1-(4-pyridylmethyl)-5,6-dimethylbenzimidazole]2
CID 139197094
1,4-Bis(4-methylphenyl)-2,5-dipyridin-3-ylpyrrolo[3,2-b]pyrrole;phenol
CID 168340224

Frequently Asked Questions

What is the IUPAC name of benzene-1,4-diol;bis(5-(4-imidazol-1-ylphenyl)pyrimidine)?
The IUPAC name of benzene-1,4-diol;bis(5-(4-imidazol-1-ylphenyl)pyrimidine) (CID 139196666) is benzene-1,4-diol;bis(5-(4-imidazol-1-ylphenyl)pyrimidine).
What is the SMILES notation for benzene-1,4-diol;bis(5-(4-imidazol-1-ylphenyl)pyrimidine)?
The canonical SMILES for benzene-1,4-diol;bis(5-(4-imidazol-1-ylphenyl)pyrimidine) is Oc1ccc(O)cc1.c1cn(-c2ccc(-c3cncnc3)cc2)cn1.c1cn(-c2ccc(-c3cncnc3)cc2)cn1.
What is the InChIKey of benzene-1,4-diol;bis(5-(4-imidazol-1-ylphenyl)pyrimidine)?
The InChIKey is SSPBQKHFRJYGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H10N4.C6H6O2/c2*1-3-13(17-6-5-14-10-17)4-2-11(1)12-7-15-9-16-8-12;7-5-1-2-6(8)4-3-5/h2*1-10H;1-4,7-8H.
What are the key properties of benzene-1,4-diol;bis(5-(4-imidazol-1-ylphenyl)pyrimidine)?
benzene-1,4-diol;bis(5-(4-imidazol-1-ylphenyl)pyrimidine) has a molecular weight of 554.61 g/mol, XLogP of 5.76, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-diol;bis(5-(4-imidazol-1-ylphenyl)pyrimidine) is sourced from PubChem (CID 139196666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).