2-[3-(9-benzyl-8-methylpurin-2-yl)oxyphenyl]guanidine

C20H19N7O — CID 140996965

IUPAC2-[3-(9-benzyl-8-methylpurin-2-yl)oxyphenyl]guanidine
SMILESCc1nc2cnc(Oc3cccc(N=C(N)N)c3)nc2n1Cc1ccccc1
InChIInChI=1S/C20H19N7O/c1-13-24-17-11-23-20(28-16-9-5-8-15(10-16)25-19(21)22)26-18(17)27(13)12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H4,21,22,25)
InChIKeyUZKDUYMCGWNMSD-UHFFFAOYSA-N
MW373.42 g/mol
LogP2.88
Rot. Bonds5

About 2-[3-(9-benzyl-8-methylpurin-2-yl)oxyphenyl]guanidine

2-[3-(9-benzyl-8-methylpurin-2-yl)oxyphenyl]guanidine (PubChem CID 140996965) has the molecular formula C20H19N7O and a molecular weight of 373.42 g/mol. Its IUPAC name is 2-[3-(9-benzyl-8-methylpurin-2-yl)oxyphenyl]guanidine.

Molecular Properties

Compound Name2-[3-(9-benzyl-8-methylpurin-2-yl)oxyphenyl]guanidine
PubChem CID140996965
Molecular FormulaC20H19N7O
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name2-[3-(9-benzyl-8-methylpurin-2-yl)oxyphenyl]guanidine
SMILESCc1nc2cnc(Oc3cccc(N=C(N)N)c3)nc2n1Cc1ccccc1
InChIInChI=1S/C20H19N7O/c1-13-24-17-11-23-20(28-16-9-5-8-15(10-16)25-19(21)22)26-18(17)27(13)12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H4,21,22,25)
InChIKeyUZKDUYMCGWNMSD-UHFFFAOYSA-N
XLogP2.88
TPSA117.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(9-benzyl-8-methylpurin-2-yl)oxyphenyl]guanidine?
The IUPAC name of 2-[3-(9-benzyl-8-methylpurin-2-yl)oxyphenyl]guanidine (CID 140996965) is 2-[3-(9-benzyl-8-methylpurin-2-yl)oxyphenyl]guanidine.
What is the SMILES notation for 2-[3-(9-benzyl-8-methylpurin-2-yl)oxyphenyl]guanidine?
The canonical SMILES for 2-[3-(9-benzyl-8-methylpurin-2-yl)oxyphenyl]guanidine is Cc1nc2cnc(Oc3cccc(N=C(N)N)c3)nc2n1Cc1ccccc1.
What is the InChIKey of 2-[3-(9-benzyl-8-methylpurin-2-yl)oxyphenyl]guanidine?
The InChIKey is UZKDUYMCGWNMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O/c1-13-24-17-11-23-20(28-16-9-5-8-15(10-16)25-19(21)22)26-18(17)27(13)12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H4,21,22,25).
What are the key properties of 2-[3-(9-benzyl-8-methylpurin-2-yl)oxyphenyl]guanidine?
2-[3-(9-benzyl-8-methylpurin-2-yl)oxyphenyl]guanidine has a molecular weight of 373.42 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(9-benzyl-8-methylpurin-2-yl)oxyphenyl]guanidine is sourced from PubChem (CID 140996965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).