ethyl N-(6-iodo-4-oxo-2-phenylquinazolin-3-yl)carbamate

C17H14IN3O3 — CID 10526860

IUPACethyl N-(6-iodo-4-oxo-2-phenylquinazolin-3-yl)carbamate
SMILESCCOC(=O)Nn1c(-c2ccccc2)nc2ccc(I)cc2c1=O
InChIInChI=1S/C17H14IN3O3/c1-2-24-17(23)20-21-15(11-6-4-3-5-7-11)19-14-9-8-12(18)10-13(14)16(21)22/h3-10H,2H2,1H3,(H,20,23)
InChIKeyHDFUNLMRUXPJFG-UHFFFAOYSA-N
MW435.22 g/mol
LogP3.37
Rot. Bonds3

About ethyl N-(6-iodo-4-oxo-2-phenylquinazolin-3-yl)carbamate

ethyl N-(6-iodo-4-oxo-2-phenylquinazolin-3-yl)carbamate (PubChem CID 10526860) has the molecular formula C17H14IN3O3 and a molecular weight of 435.22 g/mol. Its IUPAC name is ethyl N-(6-iodo-4-oxo-2-phenylquinazolin-3-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(6-iodo-4-oxo-2-phenylquinazolin-3-yl)carbamate
PubChem CID10526860
Molecular FormulaC17H14IN3O3
Molecular Weight435.22 g/mol
Exact Mass435.01
IUPAC Nameethyl N-(6-iodo-4-oxo-2-phenylquinazolin-3-yl)carbamate
SMILESCCOC(=O)Nn1c(-c2ccccc2)nc2ccc(I)cc2c1=O
InChIInChI=1S/C17H14IN3O3/c1-2-24-17(23)20-21-15(11-6-4-3-5-7-11)19-14-9-8-12(18)10-13(14)16(21)22/h3-10H,2H2,1H3,(H,20,23)
InChIKeyHDFUNLMRUXPJFG-UHFFFAOYSA-N
XLogP3.37
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.22
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(6-iodo-4-oxo-2-phenylquinazolin-3-yl)carbamate?
The IUPAC name of ethyl N-(6-iodo-4-oxo-2-phenylquinazolin-3-yl)carbamate (CID 10526860) is ethyl N-(6-iodo-4-oxo-2-phenylquinazolin-3-yl)carbamate.
What is the SMILES notation for ethyl N-(6-iodo-4-oxo-2-phenylquinazolin-3-yl)carbamate?
The canonical SMILES for ethyl N-(6-iodo-4-oxo-2-phenylquinazolin-3-yl)carbamate is CCOC(=O)Nn1c(-c2ccccc2)nc2ccc(I)cc2c1=O.
What is the InChIKey of ethyl N-(6-iodo-4-oxo-2-phenylquinazolin-3-yl)carbamate?
The InChIKey is HDFUNLMRUXPJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14IN3O3/c1-2-24-17(23)20-21-15(11-6-4-3-5-7-11)19-14-9-8-12(18)10-13(14)16(21)22/h3-10H,2H2,1H3,(H,20,23).
What are the key properties of ethyl N-(6-iodo-4-oxo-2-phenylquinazolin-3-yl)carbamate?
ethyl N-(6-iodo-4-oxo-2-phenylquinazolin-3-yl)carbamate has a molecular weight of 435.22 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(6-iodo-4-oxo-2-phenylquinazolin-3-yl)carbamate is sourced from PubChem (CID 10526860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).