4-amino-5-(iodomethyl)-1H-quinazolin-2-one

C9H8IN3O — CID 89468326

IUPAC4-amino-5-(iodomethyl)-1H-quinazolin-2-one
SMILESNc1nc(=O)[nH]c2cccc(CI)c12
InChIInChI=1S/C9H8IN3O/c10-4-5-2-1-3-6-7(5)8(11)13-9(14)12-6/h1-3H,4H2,(H3,11,12,13,14)
InChIKeySZJDOAVXLFPTBG-UHFFFAOYSA-N
MW301.09 g/mol
LogP1.44
Rot. Bonds1

About 4-amino-5-(iodomethyl)-1H-quinazolin-2-one

4-amino-5-(iodomethyl)-1H-quinazolin-2-one (PubChem CID 89468326) has the molecular formula C9H8IN3O and a molecular weight of 301.09 g/mol. Its IUPAC name is 4-amino-5-(iodomethyl)-1H-quinazolin-2-one.

Molecular Properties

Compound Name4-amino-5-(iodomethyl)-1H-quinazolin-2-one
PubChem CID89468326
Molecular FormulaC9H8IN3O
Molecular Weight301.09 g/mol
Exact Mass300.97
IUPAC Name4-amino-5-(iodomethyl)-1H-quinazolin-2-one
SMILESNc1nc(=O)[nH]c2cccc(CI)c12
InChIInChI=1S/C9H8IN3O/c10-4-5-2-1-3-6-7(5)8(11)13-9(14)12-6/h1-3H,4H2,(H3,11,12,13,14)
InChIKeySZJDOAVXLFPTBG-UHFFFAOYSA-N
XLogP1.44
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.09
LogP ≤ 51.44
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(iodomethyl)-1H-quinazolin-2-one?
The IUPAC name of 4-amino-5-(iodomethyl)-1H-quinazolin-2-one (CID 89468326) is 4-amino-5-(iodomethyl)-1H-quinazolin-2-one.
What is the SMILES notation for 4-amino-5-(iodomethyl)-1H-quinazolin-2-one?
The canonical SMILES for 4-amino-5-(iodomethyl)-1H-quinazolin-2-one is Nc1nc(=O)[nH]c2cccc(CI)c12.
What is the InChIKey of 4-amino-5-(iodomethyl)-1H-quinazolin-2-one?
The InChIKey is SZJDOAVXLFPTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8IN3O/c10-4-5-2-1-3-6-7(5)8(11)13-9(14)12-6/h1-3H,4H2,(H3,11,12,13,14).
What are the key properties of 4-amino-5-(iodomethyl)-1H-quinazolin-2-one?
4-amino-5-(iodomethyl)-1H-quinazolin-2-one has a molecular weight of 301.09 g/mol, XLogP of 1.44, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(iodomethyl)-1H-quinazolin-2-one is sourced from PubChem (CID 89468326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).