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

C21H26BrN4O3+ — CID 4057815

IUPAC2-[[6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carbonyl]amino]ethyl-dimethylazanium
SMILESCc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCC[NH+](C)C)cc1C
InChIInChI=1S/C21H25BrN4O3/c1-13-5-7-16(11-14(13)2)26-20(28)24-18-8-6-15(22)12-17(18)21(26,29)19(27)23-9-10-25(3)4/h5-8,11-12,29H,9-10H2,1-4H3,(H,23,27)(H,24,28)/p+1
InChIKeyKRIQSDHXDTXYKH-UHFFFAOYSA-O
MW462.37 g/mol
LogP1.52
Rot. Bonds5

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

2-[[6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carbonyl]amino]ethyl-dimethylazanium (PubChem CID 4057815) has the molecular formula C21H26BrN4O3+ and a molecular weight of 462.37 g/mol. Its IUPAC name is 2-[[6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carbonyl]amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carbonyl]amino]ethyl-dimethylazanium
PubChem CID4057815
Molecular FormulaC21H26BrN4O3+
Molecular Weight462.37 g/mol
Exact Mass461.12
IUPAC Name2-[[6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carbonyl]amino]ethyl-dimethylazanium
SMILESCc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCC[NH+](C)C)cc1C
InChIInChI=1S/C21H25BrN4O3/c1-13-5-7-16(11-14(13)2)26-20(28)24-18-8-6-15(22)12-17(18)21(26,29)19(27)23-9-10-25(3)4/h5-8,11-12,29H,9-10H2,1-4H3,(H,23,27)(H,24,28)/p+1
InChIKeyKRIQSDHXDTXYKH-UHFFFAOYSA-O
XLogP1.52
TPSA86.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.37
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carbonyl]amino]ethyl-dimethylazanium
CID 4057809
N-[3-(4-benzylpiperazin-1-yl)propyl]-6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
CID 46504566
6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]-2-oxo-1H-quinazoline-4-carboxamide
CID 5203878
6-bromo-3-(4-ethylphenyl)-4-hydroxy-N-(3-methylbutyl)-2-oxo-1H-quinazoline-4-carboxamide
CID 3470593
3-(3,4-dimethylphenyl)-4-hydroxy-N-[(4-methylphenyl)methyl]-2-oxo-1H-quinazoline-4-carboxamide
CID 4319482
6-bromo-N-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide
CID 3470586
6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide
CID 4074122
N-(1,3-benzodioxol-5-ylmethyl)-6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
CID 3470134
6-bromo-3-(2,6-difluorophenyl)-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-oxo-1H-quinazoline-4-carboxamide
CID 5203885
6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-N-(3-piperidin-1-ium-1-ylpropyl)-1H-quinazoline-4-carboxamide
CID 4074118
6-bromo-3-(4-chlorophenyl)-N-(2,3-dimethylcyclohexyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
CID 3301025
(4S)-6-bromo-3-(4-chlorophenyl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
CID 99735762

Frequently Asked Questions

What is the IUPAC name of 2-[[6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carbonyl]amino]ethyl-dimethylazanium?
The IUPAC name of 2-[[6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carbonyl]amino]ethyl-dimethylazanium (CID 4057815) is 2-[[6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carbonyl]amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carbonyl]amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carbonyl]amino]ethyl-dimethylazanium is Cc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCC[NH+](C)C)cc1C.
What is the InChIKey of 2-[[6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carbonyl]amino]ethyl-dimethylazanium?
The InChIKey is KRIQSDHXDTXYKH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25BrN4O3/c1-13-5-7-16(11-14(13)2)26-20(28)24-18-8-6-15(22)12-17(18)21(26,29)19(27)23-9-10-25(3)4/h5-8,11-12,29H,9-10H2,1-4H3,(H,23,27)(H,24,28)/p+1.
What are the key properties of 2-[[6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carbonyl]amino]ethyl-dimethylazanium?
2-[[6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carbonyl]amino]ethyl-dimethylazanium has a molecular weight of 462.37 g/mol, XLogP of 1.52, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-bromo-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carbonyl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 4057815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).