2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-7-iodo-5H-pyrimido[5,4-d][1]benzazepin-6-one

C21H18BrIN4O2 — CID 143213800

IUPAC2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-7-iodo-5H-pyrimido[5,4-d][1]benzazepin-6-one
SMILESCOc1ccc(Br)cc1CCNc1ncc2c(n1)-c1ccccc1N(I)C(=O)C2
InChIInChI=1S/C21H18BrIN4O2/c1-29-18-7-6-15(22)10-13(18)8-9-24-21-25-12-14-11-19(28)27(23)17-5-3-2-4-16(17)20(14)26-21/h2-7,10,12H,8-9,11H2,1H3,(H,24,25,26)
InChIKeyIHCXZJARBFWTPJ-UHFFFAOYSA-N
MW565.21 g/mol
LogP4.81
Rot. Bonds5

About 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-7-iodo-5H-pyrimido[5,4-d][1]benzazepin-6-one

2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-7-iodo-5H-pyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 143213800) has the molecular formula C21H18BrIN4O2 and a molecular weight of 565.21 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-7-iodo-5H-pyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-7-iodo-5H-pyrimido[5,4-d][1]benzazepin-6-one
PubChem CID143213800
Molecular FormulaC21H18BrIN4O2
Molecular Weight565.21 g/mol
Exact Mass563.97
IUPAC Name2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-7-iodo-5H-pyrimido[5,4-d][1]benzazepin-6-one
SMILESCOc1ccc(Br)cc1CCNc1ncc2c(n1)-c1ccccc1N(I)C(=O)C2
InChIInChI=1S/C21H18BrIN4O2/c1-29-18-7-6-15(22)10-13(18)8-9-24-21-25-12-14-11-19(28)27(23)17-5-3-2-4-16(17)20(14)26-21/h2-7,10,12H,8-9,11H2,1H3,(H,24,25,26)
InChIKeyIHCXZJARBFWTPJ-UHFFFAOYSA-N
XLogP4.81
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.21
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851225
2-[2-(4-ethylphenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59852207
2-bromo-N-[2-(5-bromo-2-methoxyphenyl)ethyl]benzenesulfonamide
CID 5181856
2-(3-fluoro-4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851961
4-bromo-2-[4-(5-bromo-2-methoxyphenyl)butyl]-1-methoxybenzene
CID 10693794
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-methylpropanamide
CID 110788017
1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]propan-2-one
CID 116901573
2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]phenyl]-1-methyl-4,5-dihydroimidazole
CID 11646449
methyl 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-2-oxoacetate
CID 115142532
5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidin-2-amine
CID 63874532
2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]phenyl]-5-ethyl-1-methyl-4,5-dihydroimidazole
CID 59715237
2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53333326

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-7-iodo-5H-pyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-7-iodo-5H-pyrimido[5,4-d][1]benzazepin-6-one (CID 143213800) is 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-7-iodo-5H-pyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-7-iodo-5H-pyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-7-iodo-5H-pyrimido[5,4-d][1]benzazepin-6-one is COc1ccc(Br)cc1CCNc1ncc2c(n1)-c1ccccc1N(I)C(=O)C2.
What is the InChIKey of 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-7-iodo-5H-pyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is IHCXZJARBFWTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrIN4O2/c1-29-18-7-6-15(22)10-13(18)8-9-24-21-25-12-14-11-19(28)27(23)17-5-3-2-4-16(17)20(14)26-21/h2-7,10,12H,8-9,11H2,1H3,(H,24,25,26).
What are the key properties of 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-7-iodo-5H-pyrimido[5,4-d][1]benzazepin-6-one?
2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-7-iodo-5H-pyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 565.21 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-7-iodo-5H-pyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 143213800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).