N-[(3-iodophenyl)methylideneamino]-7H-purin-6-amine

C12H9IN6 — CID 68654089

IUPACN-[(3-iodophenyl)methylideneamino]-7H-purin-6-amine
SMILESIc1cccc(C=NNc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C12H9IN6/c13-9-3-1-2-8(4-9)5-18-19-12-10-11(15-6-14-10)16-7-17-12/h1-7H,(H2,14,15,16,17,19)
InChIKeySBVHHDWVGCBLBT-UHFFFAOYSA-N
MW364.15 g/mol
LogP2.40
Rot. Bonds3

About N-[(3-iodophenyl)methylideneamino]-7H-purin-6-amine

N-[(3-iodophenyl)methylideneamino]-7H-purin-6-amine (PubChem CID 68654089) has the molecular formula C12H9IN6 and a molecular weight of 364.15 g/mol. Its IUPAC name is N-[(3-iodophenyl)methylideneamino]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(3-iodophenyl)methylideneamino]-7H-purin-6-amine
PubChem CID68654089
Molecular FormulaC12H9IN6
Molecular Weight364.15 g/mol
Exact Mass363.99
IUPAC NameN-[(3-iodophenyl)methylideneamino]-7H-purin-6-amine
SMILESIc1cccc(C=NNc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C12H9IN6/c13-9-3-1-2-8(4-9)5-18-19-12-10-11(15-6-14-10)16-7-17-12/h1-7H,(H2,14,15,16,17,19)
InChIKeySBVHHDWVGCBLBT-UHFFFAOYSA-N
XLogP2.40
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.15
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-iodophenyl)methylideneamino]-7H-purin-6-amine?
The IUPAC name of N-[(3-iodophenyl)methylideneamino]-7H-purin-6-amine (CID 68654089) is N-[(3-iodophenyl)methylideneamino]-7H-purin-6-amine.
What is the SMILES notation for N-[(3-iodophenyl)methylideneamino]-7H-purin-6-amine?
The canonical SMILES for N-[(3-iodophenyl)methylideneamino]-7H-purin-6-amine is Ic1cccc(C=NNc2ncnc3nc[nH]c23)c1.
What is the InChIKey of N-[(3-iodophenyl)methylideneamino]-7H-purin-6-amine?
The InChIKey is SBVHHDWVGCBLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IN6/c13-9-3-1-2-8(4-9)5-18-19-12-10-11(15-6-14-10)16-7-17-12/h1-7H,(H2,14,15,16,17,19).
What are the key properties of N-[(3-iodophenyl)methylideneamino]-7H-purin-6-amine?
N-[(3-iodophenyl)methylideneamino]-7H-purin-6-amine has a molecular weight of 364.15 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-iodophenyl)methylideneamino]-7H-purin-6-amine is sourced from PubChem (CID 68654089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).