2,6-dichloro-4-(7H-purin-8-yl)aniline

C11H7Cl2N5 — CID 114402139

IUPAC2,6-dichloro-4-(7H-purin-8-yl)aniline
SMILESNc1c(Cl)cc(-c2nc3ncncc3[nH]2)cc1Cl
InChIInChI=1S/C11H7Cl2N5/c12-6-1-5(2-7(13)9(6)14)10-17-8-3-15-4-16-11(8)18-10/h1-4H,14H2,(H,15,16,17,18)
InChIKeyFYJYJMAEVPRQAX-UHFFFAOYSA-N
MW280.12 g/mol
LogP2.91
Rot. Bonds1

About 2,6-dichloro-4-(7H-purin-8-yl)aniline

2,6-dichloro-4-(7H-purin-8-yl)aniline (PubChem CID 114402139) has the molecular formula C11H7Cl2N5 and a molecular weight of 280.12 g/mol. Its IUPAC name is 2,6-dichloro-4-(7H-purin-8-yl)aniline.

Molecular Properties

Compound Name2,6-dichloro-4-(7H-purin-8-yl)aniline
PubChem CID114402139
Molecular FormulaC11H7Cl2N5
Molecular Weight280.12 g/mol
Exact Mass279.01
IUPAC Name2,6-dichloro-4-(7H-purin-8-yl)aniline
SMILESNc1c(Cl)cc(-c2nc3ncncc3[nH]2)cc1Cl
InChIInChI=1S/C11H7Cl2N5/c12-6-1-5(2-7(13)9(6)14)10-17-8-3-15-4-16-11(8)18-10/h1-4H,14H2,(H,15,16,17,18)
InChIKeyFYJYJMAEVPRQAX-UHFFFAOYSA-N
XLogP2.91
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-(7H-purin-8-yl)phenol
CID 167797751
4-(7H-purin-8-yl)pyridin-2-amine
CID 114402124
8-(5-bromo-3-pyridinyl)-7H-purine
CID 114402746
8-(3,4,5-trimethoxyphenyl)-7H-purine
CID 114402745
2-bromo-6-(7H-purin-8-yl)aniline
CID 114401929
8-(5-methylfuran-3-yl)-7H-purine
CID 114821646
8-(4-methylsulfanylphenyl)-7H-purine
CID 114402617
8-thiophen-3-yl-7H-purine
CID 114402602
2-[4-(7H-purin-8-yl)phenyl]ethanamine
CID 114401958
1-methyl-5-(7H-purin-8-yl)pyrrol-3-amine
CID 71104814
6-(7H-purin-8-yl)pyridin-2-amine
CID 114402104
8-(4-cyclopropylphenyl)-7H-purine
CID 167906113

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-(7H-purin-8-yl)aniline?
The IUPAC name of 2,6-dichloro-4-(7H-purin-8-yl)aniline (CID 114402139) is 2,6-dichloro-4-(7H-purin-8-yl)aniline.
What is the SMILES notation for 2,6-dichloro-4-(7H-purin-8-yl)aniline?
The canonical SMILES for 2,6-dichloro-4-(7H-purin-8-yl)aniline is Nc1c(Cl)cc(-c2nc3ncncc3[nH]2)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-(7H-purin-8-yl)aniline?
The InChIKey is FYJYJMAEVPRQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2N5/c12-6-1-5(2-7(13)9(6)14)10-17-8-3-15-4-16-11(8)18-10/h1-4H,14H2,(H,15,16,17,18).
What are the key properties of 2,6-dichloro-4-(7H-purin-8-yl)aniline?
2,6-dichloro-4-(7H-purin-8-yl)aniline has a molecular weight of 280.12 g/mol, XLogP of 2.91, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-(7H-purin-8-yl)aniline is sourced from PubChem (CID 114402139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).