2-(aminomethyl)-6-iodo-6H-quinazolin-4-one

C9H8IN3O — CID 156589385

IUPAC2-(aminomethyl)-6-iodo-6H-quinazolin-4-one
SMILESNCC1=NC(=O)C2=CC(I)C=CC2=N1
InChIInChI=1S/C9H8IN3O/c10-5-1-2-7-6(3-5)9(14)13-8(4-11)12-7/h1-3,5H,4,11H2
InChIKeySJKVVJLLYZWJHR-UHFFFAOYSA-N
MW301.09 g/mol
LogP0.62
Rot. Bonds1

About 2-(aminomethyl)-6-iodo-6H-quinazolin-4-one

2-(aminomethyl)-6-iodo-6H-quinazolin-4-one (PubChem CID 156589385) has the molecular formula C9H8IN3O and a molecular weight of 301.09 g/mol. Its IUPAC name is 2-(aminomethyl)-6-iodo-6H-quinazolin-4-one.

Molecular Properties

Compound Name2-(aminomethyl)-6-iodo-6H-quinazolin-4-one
PubChem CID156589385
Molecular FormulaC9H8IN3O
Molecular Weight301.09 g/mol
Exact Mass300.97
IUPAC Name2-(aminomethyl)-6-iodo-6H-quinazolin-4-one
SMILESNCC1=NC(=O)C2=CC(I)C=CC2=N1
InChIInChI=1S/C9H8IN3O/c10-5-1-2-7-6(3-5)9(14)13-8(4-11)12-7/h1-3,5H,4,11H2
InChIKeySJKVVJLLYZWJHR-UHFFFAOYSA-N
XLogP0.62
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.09
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-2-(methylaminomethyl)-6H-quinazolin-4-one
CID 73255503
6-amino-6H-quinazolin-4-one
CID 71303901
6-iodo-6H-quinazolin-4-one
CID 72207379
6-Iodo-5-methyl-3H-quinazolin-4-one
CID 77299720
2-amino-6-iodo-6H-quinazolin-4-one
CID 77391520
6-iodo-2-methyl-6H-quinazolin-4-one
CID 78200311

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-6-iodo-6H-quinazolin-4-one?
The IUPAC name of 2-(aminomethyl)-6-iodo-6H-quinazolin-4-one (CID 156589385) is 2-(aminomethyl)-6-iodo-6H-quinazolin-4-one.
What is the SMILES notation for 2-(aminomethyl)-6-iodo-6H-quinazolin-4-one?
The canonical SMILES for 2-(aminomethyl)-6-iodo-6H-quinazolin-4-one is NCC1=NC(=O)C2=CC(I)C=CC2=N1.
What is the InChIKey of 2-(aminomethyl)-6-iodo-6H-quinazolin-4-one?
The InChIKey is SJKVVJLLYZWJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8IN3O/c10-5-1-2-7-6(3-5)9(14)13-8(4-11)12-7/h1-3,5H,4,11H2.
What are the key properties of 2-(aminomethyl)-6-iodo-6H-quinazolin-4-one?
2-(aminomethyl)-6-iodo-6H-quinazolin-4-one has a molecular weight of 301.09 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-6-iodo-6H-quinazolin-4-one is sourced from PubChem (CID 156589385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).