1-[[6-methoxy-2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]diazenyl]naphthalen-2-ol;1-[(6-methyl-2-pyridinyl)diazenyl]naphthalen-2-ol;zinc

C33H26F3N7O3Zn — CID 135718538

IUPAC1-[[6-methoxy-2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]diazenyl]naphthalen-2-ol;1-[(6-methyl-2-pyridinyl)diazenyl]naphthalen-2-ol;zinc
SMILESCOc1nc(C)nc(/N=N/c2c(O)ccc3ccccc23)c1C(F)(F)F.Cc1cccc(/N=N/c2c(O)ccc3ccccc23)n1.[Zn]
InChIInChI=1S/C17H13F3N4O2.C16H13N3O.Zn/c1-9-21-15(13(17(18,19)20)16(22-9)26-2)24-23-14-11-6-4-3-5-10(11)7-8-12(14)25;1-11-5-4-8-15(17-11)18-19-16-13-7-3-2-6-12(13)9-10-14(16)20;/h3-8,25H,1-2H3;2-10,20H,1H3;/b24-23+;19-18+;
InChIKeyZRRHLVUGNIJYDM-GNJWUISSSA-N
MW691.00 g/mol
LogP9.75
Rot. Bonds5

About 1-[[6-methoxy-2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]diazenyl]naphthalen-2-ol;1-[(6-methyl-2-pyridinyl)diazenyl]naphthalen-2-ol;zinc

1-[[6-methoxy-2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]diazenyl]naphthalen-2-ol;1-[(6-methyl-2-pyridinyl)diazenyl]naphthalen-2-ol;zinc (PubChem CID 135718538) has the molecular formula C33H26F3N7O3Zn and a molecular weight of 691.00 g/mol. Its IUPAC name is 1-[[6-methoxy-2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]diazenyl]naphthalen-2-ol;1-[(6-methyl-2-pyridinyl)diazenyl]naphthalen-2-ol;zinc.

Molecular Properties

Compound Name1-[[6-methoxy-2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]diazenyl]naphthalen-2-ol;1-[(6-methyl-2-pyridinyl)diazenyl]naphthalen-2-ol;zinc
PubChem CID135718538
Molecular FormulaC33H26F3N7O3Zn
Molecular Weight691.00 g/mol
Exact Mass689.13
IUPAC Name1-[[6-methoxy-2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]diazenyl]naphthalen-2-ol;1-[(6-methyl-2-pyridinyl)diazenyl]naphthalen-2-ol;zinc
SMILESCOc1nc(C)nc(/N=N/c2c(O)ccc3ccccc23)c1C(F)(F)F.Cc1cccc(/N=N/c2c(O)ccc3ccccc23)n1.[Zn]
InChIInChI=1S/C17H13F3N4O2.C16H13N3O.Zn/c1-9-21-15(13(17(18,19)20)16(22-9)26-2)24-23-14-11-6-4-3-5-10(11)7-8-12(14)25;1-11-5-4-8-15(17-11)18-19-16-13-7-3-2-6-12(13)9-10-14(16)20;/h3-8,25H,1-2H3;2-10,20H,1H3;/b24-23+;19-18+;
InChIKeyZRRHLVUGNIJYDM-GNJWUISSSA-N
XLogP9.75
TPSA137.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.00
LogP ≤ 59.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-({8-Hydroxy-5-[(1E)-2-(2-methoxy-5-methylphenyl)diazen-1-YL]quinolin-2-YL}(methyl)amino)-5-[(1E)-2-(2-methoxy-5-methylphenyl)diazen-1-YL]quinolin-8-OL
CID 2831984
2-[4-(Naphthalen-2-yloxy)quinazolin-1-ium-2-yl]phenolate
CID 2015679
1-[4-(2,6-Dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-hydroxy-5-(trifluoromethyl)phenyl]urea
CID 70336113
10-[(3,5-Dichloro-2-pyridinyl)diazenyl]phenanthren-9-ol;1-[[6-methoxy-2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]diazenyl]naphthalen-2-ol;ZINC
CID 135718507
10-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]phenanthren-9-ol;1-[[6-methoxy-2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]diazenyl]naphthalen-2-ol;ZINC
CID 135718514
1-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]naphthalen-2-ol;1-[[6-methoxy-2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]diazenyl]naphthalen-2-ol;ZINC
CID 135718534
2-[6-Methoxy-2-methyl-5-(trifluoromethyl)-4-pyrimidinylazo]-1-naphthol
CID 135754684
1-[4-(2,6-Dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;1-(4-hydroxynaphthalen-1-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 160103702
1-[[6-Methoxy-2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]diazenyl]naphthalen-2-ol
CID 135718509
3-hydroxy-4-[[5-(C-hydroxycarbonimidoyl)-2-methoxyphenyl]diazenyl]-N-(4-hydroxy-2-methylquinazolin-6-yl)naphthalene-2-carboximidic acid
CID 136888463

Frequently Asked Questions

What is the IUPAC name of 1-[[6-methoxy-2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]diazenyl]naphthalen-2-ol;1-[(6-methyl-2-pyridinyl)diazenyl]naphthalen-2-ol;zinc?
The IUPAC name of 1-[[6-methoxy-2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]diazenyl]naphthalen-2-ol;1-[(6-methyl-2-pyridinyl)diazenyl]naphthalen-2-ol;zinc (CID 135718538) is 1-[[6-methoxy-2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]diazenyl]naphthalen-2-ol;1-[(6-methyl-2-pyridinyl)diazenyl]naphthalen-2-ol;zinc.
What is the SMILES notation for 1-[[6-methoxy-2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]diazenyl]naphthalen-2-ol;1-[(6-methyl-2-pyridinyl)diazenyl]naphthalen-2-ol;zinc?
The canonical SMILES for 1-[[6-methoxy-2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]diazenyl]naphthalen-2-ol;1-[(6-methyl-2-pyridinyl)diazenyl]naphthalen-2-ol;zinc is COc1nc(C)nc(/N=N/c2c(O)ccc3ccccc23)c1C(F)(F)F.Cc1cccc(/N=N/c2c(O)ccc3ccccc23)n1.[Zn].
What is the InChIKey of 1-[[6-methoxy-2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]diazenyl]naphthalen-2-ol;1-[(6-methyl-2-pyridinyl)diazenyl]naphthalen-2-ol;zinc?
The InChIKey is ZRRHLVUGNIJYDM-GNJWUISSSA-N. The full InChI is InChI=1S/C17H13F3N4O2.C16H13N3O.Zn/c1-9-21-15(13(17(18,19)20)16(22-9)26-2)24-23-14-11-6-4-3-5-10(11)7-8-12(14)25;1-11-5-4-8-15(17-11)18-19-16-13-7-3-2-6-12(13)9-10-14(16)20;/h3-8,25H,1-2H3;2-10,20H,1H3;/b24-23+;19-18+;.
What are the key properties of 1-[[6-methoxy-2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]diazenyl]naphthalen-2-ol;1-[(6-methyl-2-pyridinyl)diazenyl]naphthalen-2-ol;zinc?
1-[[6-methoxy-2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]diazenyl]naphthalen-2-ol;1-[(6-methyl-2-pyridinyl)diazenyl]naphthalen-2-ol;zinc has a molecular weight of 691.00 g/mol, XLogP of 9.75, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-methoxy-2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]diazenyl]naphthalen-2-ol;1-[(6-methyl-2-pyridinyl)diazenyl]naphthalen-2-ol;zinc is sourced from PubChem (CID 135718538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).