N-(3-methoxyphenyl)-2-nitro-7H-purin-6-amine

C12H10N6O3 — CID 25169481

IUPACN-(3-methoxyphenyl)-2-nitro-7H-purin-6-amine
SMILESCOc1cccc(Nc2nc([N+](=O)[O-])nc3nc[nH]c23)c1
InChIInChI=1S/C12H10N6O3/c1-21-8-4-2-3-7(5-8)15-11-9-10(14-6-13-9)16-12(17-11)18(19)20/h2-6H,1H3,(H2,13,14,15,16,17)
InChIKeyVMDHANIVPBFOGH-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.01
Rot. Bonds4

About N-(3-methoxyphenyl)-2-nitro-7H-purin-6-amine

N-(3-methoxyphenyl)-2-nitro-7H-purin-6-amine (PubChem CID 25169481) has the molecular formula C12H10N6O3 and a molecular weight of 286.25 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-nitro-7H-purin-6-amine.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-nitro-7H-purin-6-amine
PubChem CID25169481
Molecular FormulaC12H10N6O3
Molecular Weight286.25 g/mol
Exact Mass286.08
IUPAC NameN-(3-methoxyphenyl)-2-nitro-7H-purin-6-amine
SMILESCOc1cccc(Nc2nc([N+](=O)[O-])nc3nc[nH]c23)c1
InChIInChI=1S/C12H10N6O3/c1-21-8-4-2-3-7(5-8)15-11-9-10(14-6-13-9)16-12(17-11)18(19)20/h2-6H,1H3,(H2,13,14,15,16,17)
InChIKeyVMDHANIVPBFOGH-UHFFFAOYSA-N
XLogP2.01
TPSA118.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.01
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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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-nitro-7H-purin-6-amine?
The IUPAC name of N-(3-methoxyphenyl)-2-nitro-7H-purin-6-amine (CID 25169481) is N-(3-methoxyphenyl)-2-nitro-7H-purin-6-amine.
What is the SMILES notation for N-(3-methoxyphenyl)-2-nitro-7H-purin-6-amine?
The canonical SMILES for N-(3-methoxyphenyl)-2-nitro-7H-purin-6-amine is COc1cccc(Nc2nc([N+](=O)[O-])nc3nc[nH]c23)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-nitro-7H-purin-6-amine?
The InChIKey is VMDHANIVPBFOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O3/c1-21-8-4-2-3-7(5-8)15-11-9-10(14-6-13-9)16-12(17-11)18(19)20/h2-6H,1H3,(H2,13,14,15,16,17).
What are the key properties of N-(3-methoxyphenyl)-2-nitro-7H-purin-6-amine?
N-(3-methoxyphenyl)-2-nitro-7H-purin-6-amine has a molecular weight of 286.25 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-nitro-7H-purin-6-amine is sourced from PubChem (CID 25169481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).