6-(2-methyl-4-nitrophenoxy)-7H-purin-2-amine

C12H10N6O3 — CID 114788030

IUPAC6-(2-methyl-4-nitrophenoxy)-7H-purin-2-amine
SMILESCc1cc([N+](=O)[O-])ccc1Oc1nc(N)nc2nc[nH]c12
InChIInChI=1S/C12H10N6O3/c1-6-4-7(18(19)20)2-3-8(6)21-11-9-10(15-5-14-9)16-12(13)17-11/h2-5H,1H3,(H3,13,14,15,16,17)
InChIKeyFUEJEDFXSJECKM-UHFFFAOYSA-N
MW286.25 g/mol
LogP1.94
Rot. Bonds3

About 6-(2-methyl-4-nitrophenoxy)-7H-purin-2-amine

6-(2-methyl-4-nitrophenoxy)-7H-purin-2-amine (PubChem CID 114788030) has the molecular formula C12H10N6O3 and a molecular weight of 286.25 g/mol. Its IUPAC name is 6-(2-methyl-4-nitrophenoxy)-7H-purin-2-amine.

Molecular Properties

Compound Name6-(2-methyl-4-nitrophenoxy)-7H-purin-2-amine
PubChem CID114788030
Molecular FormulaC12H10N6O3
Molecular Weight286.25 g/mol
Exact Mass286.08
IUPAC Name6-(2-methyl-4-nitrophenoxy)-7H-purin-2-amine
SMILESCc1cc([N+](=O)[O-])ccc1Oc1nc(N)nc2nc[nH]c12
InChIInChI=1S/C12H10N6O3/c1-6-4-7(18(19)20)2-3-8(6)21-11-9-10(15-5-14-9)16-12(13)17-11/h2-5H,1H3,(H3,13,14,15,16,17)
InChIKeyFUEJEDFXSJECKM-UHFFFAOYSA-N
XLogP1.94
TPSA132.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 51.94
H-Bond Donors ≤ 52
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

6-(4-bromo-2-nitrophenoxy)-7H-purin-2-amine
CID 114787746
6-(2,3-dimethylphenoxy)-7H-purin-2-amine
CID 114787154
3,5-dichloro-6-(2-methyl-4-nitrophenoxy)pyridin-2-amine
CID 102761149
6-(5-bromo-2-fluorophenoxy)-7H-purin-2-amine
CID 114788110
6-quinolin-8-yloxy-7H-purin-2-amine
CID 114787361
2-chloro-6-(5-chloro-2-nitrophenoxy)-7H-purine
CID 104787001
2-(4-chloro-2-methylphenoxy)-5-nitroaniline
CID 62508306
6-(2-methyl-4-nitrophenoxy)pyrazin-2-amine
CID 113369611
6-(2,3-difluorophenoxy)-7H-purin-2-amine
CID 114787655
6-[(5-nitro-2-pyridinyl)sulfanyl]-7H-purin-2-amine
CID 3977545
4-[(2-amino-7H-purin-6-yl)oxy]benzonitrile
CID 114787259
2-chloro-6-(5-chloro-2-methylphenoxy)-7H-purine
CID 104787024

Frequently Asked Questions

What is the IUPAC name of 6-(2-methyl-4-nitrophenoxy)-7H-purin-2-amine?
The IUPAC name of 6-(2-methyl-4-nitrophenoxy)-7H-purin-2-amine (CID 114788030) is 6-(2-methyl-4-nitrophenoxy)-7H-purin-2-amine.
What is the SMILES notation for 6-(2-methyl-4-nitrophenoxy)-7H-purin-2-amine?
The canonical SMILES for 6-(2-methyl-4-nitrophenoxy)-7H-purin-2-amine is Cc1cc([N+](=O)[O-])ccc1Oc1nc(N)nc2nc[nH]c12.
What is the InChIKey of 6-(2-methyl-4-nitrophenoxy)-7H-purin-2-amine?
The InChIKey is FUEJEDFXSJECKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O3/c1-6-4-7(18(19)20)2-3-8(6)21-11-9-10(15-5-14-9)16-12(13)17-11/h2-5H,1H3,(H3,13,14,15,16,17).
What are the key properties of 6-(2-methyl-4-nitrophenoxy)-7H-purin-2-amine?
6-(2-methyl-4-nitrophenoxy)-7H-purin-2-amine has a molecular weight of 286.25 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methyl-4-nitrophenoxy)-7H-purin-2-amine is sourced from PubChem (CID 114788030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).