2-[[(6-chloro-2-methylpyrimidin-4-yl)diazenyl]methyl]-6-methoxyphenol

C13H13ClN4O2 — CID 91897797

IUPAC2-[[(6-chloro-2-methylpyrimidin-4-yl)diazenyl]methyl]-6-methoxyphenol
SMILESCOc1cccc(C/N=N/c2cc(Cl)nc(C)n2)c1O
InChIInChI=1S/C13H13ClN4O2/c1-8-16-11(14)6-12(17-8)18-15-7-9-4-3-5-10(20-2)13(9)19/h3-6,19H,7H2,1-2H3/b18-15+
InChIKeyPXWUBIJYFPHNTC-OBGWFSINSA-N
MW292.73 g/mol
LogP3.44
Rot. Bonds4

About 2-[[(6-chloro-2-methylpyrimidin-4-yl)diazenyl]methyl]-6-methoxyphenol

2-[[(6-chloro-2-methylpyrimidin-4-yl)diazenyl]methyl]-6-methoxyphenol (PubChem CID 91897797) has the molecular formula C13H13ClN4O2 and a molecular weight of 292.73 g/mol. Its IUPAC name is 2-[[(6-chloro-2-methylpyrimidin-4-yl)diazenyl]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[[(6-chloro-2-methylpyrimidin-4-yl)diazenyl]methyl]-6-methoxyphenol
PubChem CID91897797
Molecular FormulaC13H13ClN4O2
Molecular Weight292.73 g/mol
Exact Mass292.07
IUPAC Name2-[[(6-chloro-2-methylpyrimidin-4-yl)diazenyl]methyl]-6-methoxyphenol
SMILESCOc1cccc(C/N=N/c2cc(Cl)nc(C)n2)c1O
InChIInChI=1S/C13H13ClN4O2/c1-8-16-11(14)6-12(17-8)18-15-7-9-4-3-5-10(20-2)13(9)19/h3-6,19H,7H2,1-2H3/b18-15+
InChIKeyPXWUBIJYFPHNTC-OBGWFSINSA-N
XLogP3.44
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', '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-chloro-2-methylpyrimidin-4-yl)diazenyl]methyl]-6-methoxyphenol?
The IUPAC name of 2-[[(6-chloro-2-methylpyrimidin-4-yl)diazenyl]methyl]-6-methoxyphenol (CID 91897797) is 2-[[(6-chloro-2-methylpyrimidin-4-yl)diazenyl]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[[(6-chloro-2-methylpyrimidin-4-yl)diazenyl]methyl]-6-methoxyphenol?
The canonical SMILES for 2-[[(6-chloro-2-methylpyrimidin-4-yl)diazenyl]methyl]-6-methoxyphenol is COc1cccc(C/N=N/c2cc(Cl)nc(C)n2)c1O.
What is the InChIKey of 2-[[(6-chloro-2-methylpyrimidin-4-yl)diazenyl]methyl]-6-methoxyphenol?
The InChIKey is PXWUBIJYFPHNTC-OBGWFSINSA-N. The full InChI is InChI=1S/C13H13ClN4O2/c1-8-16-11(14)6-12(17-8)18-15-7-9-4-3-5-10(20-2)13(9)19/h3-6,19H,7H2,1-2H3/b18-15+.
What are the key properties of 2-[[(6-chloro-2-methylpyrimidin-4-yl)diazenyl]methyl]-6-methoxyphenol?
2-[[(6-chloro-2-methylpyrimidin-4-yl)diazenyl]methyl]-6-methoxyphenol has a molecular weight of 292.73 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6-chloro-2-methylpyrimidin-4-yl)diazenyl]methyl]-6-methoxyphenol is sourced from PubChem (CID 91897797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).