N-[2-(5-bromo-2-ethoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide

C23H19BrIN3O3 — CID 19576419

IUPACN-[2-(5-bromo-2-ethoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide
SMILESCCOc1ccc(Br)cc1C1Nc2ccc(I)cc2C(=O)N1NC(=O)c1ccccc1
InChIInChI=1S/C23H19BrIN3O3/c1-2-31-20-11-8-15(24)12-18(20)21-26-19-10-9-16(25)13-17(19)23(30)28(21)27-22(29)14-6-4-3-5-7-14/h3-13,21,26H,2H2,1H3,(H,27,29)
InChIKeyJBTQQQRUSPHEPK-UHFFFAOYSA-N
MW592.23 g/mol
LogP5.36
Rot. Bonds5

About N-[2-(5-bromo-2-ethoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide

N-[2-(5-bromo-2-ethoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide (PubChem CID 19576419) has the molecular formula C23H19BrIN3O3 and a molecular weight of 592.23 g/mol. Its IUPAC name is N-[2-(5-bromo-2-ethoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide.

Molecular Properties

Compound NameN-[2-(5-bromo-2-ethoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide
PubChem CID19576419
Molecular FormulaC23H19BrIN3O3
Molecular Weight592.23 g/mol
Exact Mass590.97
IUPAC NameN-[2-(5-bromo-2-ethoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide
SMILESCCOc1ccc(Br)cc1C1Nc2ccc(I)cc2C(=O)N1NC(=O)c1ccccc1
InChIInChI=1S/C23H19BrIN3O3/c1-2-31-20-11-8-15(24)12-18(20)21-26-19-10-9-16(25)13-17(19)23(30)28(21)27-22(29)14-6-4-3-5-7-14/h3-13,21,26H,2H2,1H3,(H,27,29)
InChIKeyJBTQQQRUSPHEPK-UHFFFAOYSA-N
XLogP5.36
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.23
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(5-bromo-2-hydroxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide
CID 4258553
N-[(2S)-6-bromo-4-oxo-2-(2,4,6-trimethylphenyl)-1,2-dihydroquinazolin-3-yl]benzamide
CID 1009139
2-ethoxy-N-[(2R)-6-iodo-4-oxo-2-thiophen-2-yl-1,2-dihydroquinazolin-3-yl]benzamide
CID 1009106
methyl 4-[6-bromo-3-[(2-ethoxybenzoyl)amino]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate
CID 3677336
N-[(2R)-6-bromo-2-(2-hydroxy-5-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-4-phenylmethoxybenzamide
CID 7027450
N-[(2R)-2-(2,3-dichlorophenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]pyridine-4-carboxamide
CID 1010776
N-[(2R)-4-oxo-2-(2-phenylmethoxyphenyl)-1,2-dihydroquinazolin-3-yl]pyridine-4-carboxamide
CID 1009592
N-(6-bromo-2-ethyl-4-oxo-1,2-dihydroquinazolin-3-yl)-4-methoxybenzamide
CID 18887390
4-bromo-N-[6-chloro-2-(3,4-dimethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide
CID 18887263
N-[2-(4,5-dimethoxy-2-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide
CID 3577709
N-[(2S)-2-(2-bromo-5-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3,4,5-trimethoxybenzamide
CID 1010260
4-bromo-N-[6-chloro-2-(4-methylphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide
CID 18886973

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-2-ethoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide?
The IUPAC name of N-[2-(5-bromo-2-ethoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide (CID 19576419) is N-[2-(5-bromo-2-ethoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide.
What is the SMILES notation for N-[2-(5-bromo-2-ethoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide?
The canonical SMILES for N-[2-(5-bromo-2-ethoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide is CCOc1ccc(Br)cc1C1Nc2ccc(I)cc2C(=O)N1NC(=O)c1ccccc1.
What is the InChIKey of N-[2-(5-bromo-2-ethoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide?
The InChIKey is JBTQQQRUSPHEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrIN3O3/c1-2-31-20-11-8-15(24)12-18(20)21-26-19-10-9-16(25)13-17(19)23(30)28(21)27-22(29)14-6-4-3-5-7-14/h3-13,21,26H,2H2,1H3,(H,27,29).
What are the key properties of N-[2-(5-bromo-2-ethoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide?
N-[2-(5-bromo-2-ethoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide has a molecular weight of 592.23 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-2-ethoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide is sourced from PubChem (CID 19576419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).