N-(2,6-dichloropurin-9-yl)-1-(3-methylphenyl)methanimine

C13H9Cl2N5 — CID 175967473

IUPACN-(2,6-dichloropurin-9-yl)-1-(3-methylphenyl)methanimine
SMILESCc1cccc(C=Nn2cnc3c(Cl)nc(Cl)nc32)c1
InChIInChI=1S/C13H9Cl2N5/c1-8-3-2-4-9(5-8)6-17-20-7-16-10-11(14)18-13(15)19-12(10)20/h2-7H,1H3
InChIKeyUNTLJUSUVIUIDV-UHFFFAOYSA-N
MW306.16 g/mol
LogP3.32
Rot. Bonds2

About N-(2,6-dichloropurin-9-yl)-1-(3-methylphenyl)methanimine

N-(2,6-dichloropurin-9-yl)-1-(3-methylphenyl)methanimine (PubChem CID 175967473) has the molecular formula C13H9Cl2N5 and a molecular weight of 306.16 g/mol. Its IUPAC name is N-(2,6-dichloropurin-9-yl)-1-(3-methylphenyl)methanimine.

Molecular Properties

Compound NameN-(2,6-dichloropurin-9-yl)-1-(3-methylphenyl)methanimine
PubChem CID175967473
Molecular FormulaC13H9Cl2N5
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC NameN-(2,6-dichloropurin-9-yl)-1-(3-methylphenyl)methanimine
SMILESCc1cccc(C=Nn2cnc3c(Cl)nc(Cl)nc32)c1
InChIInChI=1S/C13H9Cl2N5/c1-8-3-2-4-9(5-8)6-17-20-7-16-10-11(14)18-13(15)19-12(10)20/h2-7H,1H3
InChIKeyUNTLJUSUVIUIDV-UHFFFAOYSA-N
XLogP3.32
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichloropurin-9-yl)-1-(3-methylphenyl)methanimine?
The IUPAC name of N-(2,6-dichloropurin-9-yl)-1-(3-methylphenyl)methanimine (CID 175967473) is N-(2,6-dichloropurin-9-yl)-1-(3-methylphenyl)methanimine.
What is the SMILES notation for N-(2,6-dichloropurin-9-yl)-1-(3-methylphenyl)methanimine?
The canonical SMILES for N-(2,6-dichloropurin-9-yl)-1-(3-methylphenyl)methanimine is Cc1cccc(C=Nn2cnc3c(Cl)nc(Cl)nc32)c1.
What is the InChIKey of N-(2,6-dichloropurin-9-yl)-1-(3-methylphenyl)methanimine?
The InChIKey is UNTLJUSUVIUIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N5/c1-8-3-2-4-9(5-8)6-17-20-7-16-10-11(14)18-13(15)19-12(10)20/h2-7H,1H3.
What are the key properties of N-(2,6-dichloropurin-9-yl)-1-(3-methylphenyl)methanimine?
N-(2,6-dichloropurin-9-yl)-1-(3-methylphenyl)methanimine has a molecular weight of 306.16 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichloropurin-9-yl)-1-(3-methylphenyl)methanimine is sourced from PubChem (CID 175967473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).