2-[[6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carbonyl]amino]ethyl-dimethylazanium

C20H24BrN4O4+ — CID 4057809

IUPAC2-[[6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carbonyl]amino]ethyl-dimethylazanium
SMILESCOc1cccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCC[NH+](C)C)c1
InChIInChI=1S/C20H23BrN4O4/c1-24(2)10-9-22-18(26)20(28)16-11-13(21)7-8-17(16)23-19(27)25(20)14-5-4-6-15(12-14)29-3/h4-8,11-12,28H,9-10H2,1-3H3,(H,22,26)(H,23,27)/p+1
InChIKeyXXHBUMJONPUMSO-UHFFFAOYSA-O
MW464.34 g/mol
LogP0.92
Rot. Bonds6

About 2-[[6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carbonyl]amino]ethyl-dimethylazanium

2-[[6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carbonyl]amino]ethyl-dimethylazanium (PubChem CID 4057809) has the molecular formula C20H24BrN4O4+ and a molecular weight of 464.34 g/mol. Its IUPAC name is 2-[[6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carbonyl]amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carbonyl]amino]ethyl-dimethylazanium
PubChem CID4057809
Molecular FormulaC20H24BrN4O4+
Molecular Weight464.34 g/mol
Exact Mass463.10
IUPAC Name2-[[6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carbonyl]amino]ethyl-dimethylazanium
SMILESCOc1cccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCC[NH+](C)C)c1
InChIInChI=1S/C20H23BrN4O4/c1-24(2)10-9-22-18(26)20(28)16-11-13(21)7-8-17(16)23-19(27)25(20)14-5-4-6-15(12-14)29-3/h4-8,11-12,28H,9-10H2,1-3H3,(H,22,26)(H,23,27)/p+1
InChIKeyXXHBUMJONPUMSO-UHFFFAOYSA-O
XLogP0.92
TPSA95.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.34
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[[6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carbonyl]amino]ethyl-dimethylazanium with MolForge

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Related Compounds

6-bromo-N-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide
CID 3470586
N-butyl-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide
CID 5213688
(4R)-4-hydroxy-3-(3-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)-2-oxo-1H-quinazoline-4-carboxamide
CID 92653839
(4R)-6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide
CID 98183852
(4S)-6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1H-quinazoline-4-carboxamide
CID 99735765
4-hydroxy-3-(3-methoxyphenyl)-N-(2-methylcyclohexyl)-2-oxo-1H-quinazoline-4-carboxamide
CID 4047900
6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide
CID 4074122
(4S)-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-quinazoline-4-carboxamide
CID 95041927
N-(1,3-benzodioxol-5-ylmethyl)-6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
CID 3470134
(4S)-6-bromo-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
CID 92653846
2-[[2-(3-methoxyanilino)-2-oxoacetyl]amino]ethyl-dimethylazanium
CID 2268249
3-(3,4-dimethylphenyl)-4-hydroxy-N-[(4-methylphenyl)methyl]-2-oxo-1H-quinazoline-4-carboxamide
CID 4319482

Frequently Asked Questions

What is the IUPAC name of 2-[[6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carbonyl]amino]ethyl-dimethylazanium?
The IUPAC name of 2-[[6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carbonyl]amino]ethyl-dimethylazanium (CID 4057809) is 2-[[6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carbonyl]amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carbonyl]amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carbonyl]amino]ethyl-dimethylazanium is COc1cccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCC[NH+](C)C)c1.
What is the InChIKey of 2-[[6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carbonyl]amino]ethyl-dimethylazanium?
The InChIKey is XXHBUMJONPUMSO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23BrN4O4/c1-24(2)10-9-22-18(26)20(28)16-11-13(21)7-8-17(16)23-19(27)25(20)14-5-4-6-15(12-14)29-3/h4-8,11-12,28H,9-10H2,1-3H3,(H,22,26)(H,23,27)/p+1.
What are the key properties of 2-[[6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carbonyl]amino]ethyl-dimethylazanium?
2-[[6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carbonyl]amino]ethyl-dimethylazanium has a molecular weight of 464.34 g/mol, XLogP of 0.92, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carbonyl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 4057809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).