7-[(4-nitrophenyl)methyl]purin-6-amine

C12H10N6O2 — CID 12814942

IUPAC7-[(4-nitrophenyl)methyl]purin-6-amine
SMILESNc1ncnc2ncn(Cc3ccc([N+](=O)[O-])cc3)c12
InChIInChI=1S/C12H10N6O2/c13-11-10-12(15-6-14-11)16-7-17(10)5-8-1-3-9(4-2-8)18(19)20/h1-4,6-7H,5H2,(H2,13,14,15)
InChIKeyCBPVCWRFXOFBNQ-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.37
Rot. Bonds3

About 7-[(4-nitrophenyl)methyl]purin-6-amine

7-[(4-nitrophenyl)methyl]purin-6-amine (PubChem CID 12814942) has the molecular formula C12H10N6O2 and a molecular weight of 270.25 g/mol. Its IUPAC name is 7-[(4-nitrophenyl)methyl]purin-6-amine.

Molecular Properties

Compound Name7-[(4-nitrophenyl)methyl]purin-6-amine
PubChem CID12814942
Molecular FormulaC12H10N6O2
Molecular Weight270.25 g/mol
Exact Mass270.09
IUPAC Name7-[(4-nitrophenyl)methyl]purin-6-amine
SMILESNc1ncnc2ncn(Cc3ccc([N+](=O)[O-])cc3)c12
InChIInChI=1S/C12H10N6O2/c13-11-10-12(15-6-14-11)16-7-17(10)5-8-1-3-9(4-2-8)18(19)20/h1-4,6-7H,5H2,(H2,13,14,15)
InChIKeyCBPVCWRFXOFBNQ-UHFFFAOYSA-N
XLogP1.37
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-nitrophenyl)methyl]-7H-purin-6-one
CID 15741988
(1R)-1-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]propan-1-amine
CID 104942316
7-[(4-chlorophenyl)methyl]-N-methylpurin-6-amine
CID 110171704
1-[(4-nitrophenyl)methyl]-2-propan-2-ylimidazole
CID 17352713
3-(6-aminopurin-7-yl)propane-1,2-diol
CID 20847387
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanamine
CID 114419595
1-chloro-2-(4-nitrophenyl)ethanamine
CID 70573232
2-[(4-nitrophenyl)methyl]-3H-1,2,4-triazol-4-amine;hydrobromide
CID 174925660
ethyl 1-[(4-nitrophenyl)methyl]imidazole-2-carboxylate
CID 172815172
N'-(6-amino-5-nitropyrimidin-4-yl)-2-(4-nitrophenyl)acetohydrazide
CID 23489086
3-[(4-fluorophenyl)methyl]-6-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 7111105

Frequently Asked Questions

What is the IUPAC name of 7-[(4-nitrophenyl)methyl]purin-6-amine?
The IUPAC name of 7-[(4-nitrophenyl)methyl]purin-6-amine (CID 12814942) is 7-[(4-nitrophenyl)methyl]purin-6-amine.
What is the SMILES notation for 7-[(4-nitrophenyl)methyl]purin-6-amine?
The canonical SMILES for 7-[(4-nitrophenyl)methyl]purin-6-amine is Nc1ncnc2ncn(Cc3ccc([N+](=O)[O-])cc3)c12.
What is the InChIKey of 7-[(4-nitrophenyl)methyl]purin-6-amine?
The InChIKey is CBPVCWRFXOFBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O2/c13-11-10-12(15-6-14-11)16-7-17(10)5-8-1-3-9(4-2-8)18(19)20/h1-4,6-7H,5H2,(H2,13,14,15).
What are the key properties of 7-[(4-nitrophenyl)methyl]purin-6-amine?
7-[(4-nitrophenyl)methyl]purin-6-amine has a molecular weight of 270.25 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-nitrophenyl)methyl]purin-6-amine is sourced from PubChem (CID 12814942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).