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

C21H19BrN4O2 — CID 59851225

IUPAC2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCOc1ccc(Br)cc1CCNc1ncc2c(n1)-c1ccccc1NC(=O)C2
InChIInChI=1S/C21H19BrN4O2/c1-28-18-7-6-15(22)10-13(18)8-9-23-21-24-12-14-11-19(27)25-17-5-3-2-4-16(17)20(14)26-21/h2-7,10,12H,8-9,11H2,1H3,(H,25,27)(H,23,24,26)
InChIKeyQFVKNJPWSLBLJL-UHFFFAOYSA-N
MW439.31 g/mol
LogP4.06
Rot. Bonds5

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

2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 59851225) has the molecular formula C21H19BrN4O2 and a molecular weight of 439.31 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID59851225
Molecular FormulaC21H19BrN4O2
Molecular Weight439.31 g/mol
Exact Mass438.07
IUPAC Name2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCOc1ccc(Br)cc1CCNc1ncc2c(n1)-c1ccccc1NC(=O)C2
InChIInChI=1S/C21H19BrN4O2/c1-28-18-7-6-15(22)10-13(18)8-9-23-21-24-12-14-11-19(27)25-17-5-3-2-4-16(17)20(14)26-21/h2-7,10,12H,8-9,11H2,1H3,(H,25,27)(H,23,24,26)
InChIKeyQFVKNJPWSLBLJL-UHFFFAOYSA-N
XLogP4.06
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one with MolForge

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Related Compounds

2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-7-iodo-5H-pyrimido[5,4-d][1]benzazepin-6-one
CID 143213800
2-[2-(4-ethylphenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59852207
2-(3-fluoro-4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851961
2-(1-methoxybutan-2-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851856
2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851513
N-(2-methoxyethyl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
CID 59852007
2-(4-hydroxy-2-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 45379608
2-[[2-(methylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 143213805
2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851678
N,N-diethyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
CID 59851084
2-(4-chloro-2-fluoroanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851951
2-(3-ethenoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 158241259

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 59851225) is 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is COc1ccc(Br)cc1CCNc1ncc2c(n1)-c1ccccc1NC(=O)C2.
What is the InChIKey of 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is QFVKNJPWSLBLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O2/c1-28-18-7-6-15(22)10-13(18)8-9-23-21-24-12-14-11-19(27)25-17-5-3-2-4-16(17)20(14)26-21/h2-7,10,12H,8-9,11H2,1H3,(H,25,27)(H,23,24,26).
What are the key properties of 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 439.31 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 59851225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).