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

C17H13F3N4O2 — CID 135754684

IUPAC2-[[6-methoxy-2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]diazenyl]naphthalen-1-ol
SMILESCOc1nc(C)nc(/N=N/c2ccc3ccccc3c2O)c1C(F)(F)F
InChIInChI=1S/C17H13F3N4O2/c1-9-21-15(13(17(18,19)20)16(22-9)26-2)24-23-12-8-7-10-5-3-4-6-11(10)14(12)25/h3-8,25H,1-2H3/b24-23+
InChIKeyPEDREDBDTAXJTD-WCWDXBQESA-N
MW362.31 g/mol
LogP5.09
Rot. Bonds3

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

2-[[6-methoxy-2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]diazenyl]naphthalen-1-ol (PubChem CID 135754684) has the molecular formula C17H13F3N4O2 and a molecular weight of 362.31 g/mol. Its IUPAC name is 2-[[6-methoxy-2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]diazenyl]naphthalen-1-ol.

Molecular Properties

Compound Name2-[[6-methoxy-2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]diazenyl]naphthalen-1-ol
PubChem CID135754684
Molecular FormulaC17H13F3N4O2
Molecular Weight362.31 g/mol
Exact Mass362.10
IUPAC Name2-[[6-methoxy-2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]diazenyl]naphthalen-1-ol
SMILESCOc1nc(C)nc(/N=N/c2ccc3ccccc3c2O)c1C(F)(F)F
InChIInChI=1S/C17H13F3N4O2/c1-9-21-15(13(17(18,19)20)16(22-9)26-2)24-23-12-8-7-10-5-3-4-6-11(10)14(12)25/h3-8,25H,1-2H3/b24-23+
InChIKeyPEDREDBDTAXJTD-WCWDXBQESA-N
XLogP5.09
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.31
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-methoxy-2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]diazenyl]naphthalen-1-ol?
The IUPAC name of 2-[[6-methoxy-2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]diazenyl]naphthalen-1-ol (CID 135754684) is 2-[[6-methoxy-2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]diazenyl]naphthalen-1-ol.
What is the SMILES notation for 2-[[6-methoxy-2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]diazenyl]naphthalen-1-ol?
The canonical SMILES for 2-[[6-methoxy-2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]diazenyl]naphthalen-1-ol is COc1nc(C)nc(/N=N/c2ccc3ccccc3c2O)c1C(F)(F)F.
What is the InChIKey of 2-[[6-methoxy-2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]diazenyl]naphthalen-1-ol?
The InChIKey is PEDREDBDTAXJTD-WCWDXBQESA-N. The full InChI is InChI=1S/C17H13F3N4O2/c1-9-21-15(13(17(18,19)20)16(22-9)26-2)24-23-12-8-7-10-5-3-4-6-11(10)14(12)25/h3-8,25H,1-2H3/b24-23+.
What are the key properties of 2-[[6-methoxy-2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]diazenyl]naphthalen-1-ol?
2-[[6-methoxy-2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]diazenyl]naphthalen-1-ol has a molecular weight of 362.31 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-methoxy-2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]diazenyl]naphthalen-1-ol is sourced from PubChem (CID 135754684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).