N-(5-aminopentyl)-2-[6-bromo-4-oxo-2-(2-phenylethyl)quinazolin-3-yl]acetamide;hydrochloride

C23H28BrClN4O2 — CID 45265559

IUPACN-(5-aminopentyl)-2-[6-bromo-4-oxo-2-(2-phenylethyl)quinazolin-3-yl]acetamide;hydrochloride
SMILESCl.NCCCCCNC(=O)Cn1c(CCc2ccccc2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C23H27BrN4O2.ClH/c24-18-10-11-20-19(15-18)23(30)28(16-22(29)26-14-6-2-5-13-25)21(27-20)12-9-17-7-3-1-4-8-17;/h1,3-4,7-8,10-11,15H,2,5-6,9,12-14,16,25H2,(H,26,29);1H
InChIKeyVOVYTGBBULDEEL-UHFFFAOYSA-N
MW507.86 g/mol
LogP3.61
Rot. Bonds10

About N-(5-aminopentyl)-2-[6-bromo-4-oxo-2-(2-phenylethyl)quinazolin-3-yl]acetamide;hydrochloride

N-(5-aminopentyl)-2-[6-bromo-4-oxo-2-(2-phenylethyl)quinazolin-3-yl]acetamide;hydrochloride (PubChem CID 45265559) has the molecular formula C23H28BrClN4O2 and a molecular weight of 507.86 g/mol. Its IUPAC name is N-(5-aminopentyl)-2-[6-bromo-4-oxo-2-(2-phenylethyl)quinazolin-3-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-(5-aminopentyl)-2-[6-bromo-4-oxo-2-(2-phenylethyl)quinazolin-3-yl]acetamide;hydrochloride
PubChem CID45265559
Molecular FormulaC23H28BrClN4O2
Molecular Weight507.86 g/mol
Exact Mass506.11
IUPAC NameN-(5-aminopentyl)-2-[6-bromo-4-oxo-2-(2-phenylethyl)quinazolin-3-yl]acetamide;hydrochloride
SMILESCl.NCCCCCNC(=O)Cn1c(CCc2ccccc2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C23H27BrN4O2.ClH/c24-18-10-11-20-19(15-18)23(30)28(16-22(29)26-14-6-2-5-13-25)21(27-20)12-9-17-7-3-1-4-8-17;/h1,3-4,7-8,10-11,15H,2,5-6,9,12-14,16,25H2,(H,26,29);1H
InChIKeyVOVYTGBBULDEEL-UHFFFAOYSA-N
XLogP3.61
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.86
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-aminopentyl)-2-[6-bromo-4-oxo-2-(2-phenylethyl)quinazolin-3-yl]acetamide;hydrochloride?
The IUPAC name of N-(5-aminopentyl)-2-[6-bromo-4-oxo-2-(2-phenylethyl)quinazolin-3-yl]acetamide;hydrochloride (CID 45265559) is N-(5-aminopentyl)-2-[6-bromo-4-oxo-2-(2-phenylethyl)quinazolin-3-yl]acetamide;hydrochloride.
What is the SMILES notation for N-(5-aminopentyl)-2-[6-bromo-4-oxo-2-(2-phenylethyl)quinazolin-3-yl]acetamide;hydrochloride?
The canonical SMILES for N-(5-aminopentyl)-2-[6-bromo-4-oxo-2-(2-phenylethyl)quinazolin-3-yl]acetamide;hydrochloride is Cl.NCCCCCNC(=O)Cn1c(CCc2ccccc2)nc2ccc(Br)cc2c1=O.
What is the InChIKey of N-(5-aminopentyl)-2-[6-bromo-4-oxo-2-(2-phenylethyl)quinazolin-3-yl]acetamide;hydrochloride?
The InChIKey is VOVYTGBBULDEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4O2.ClH/c24-18-10-11-20-19(15-18)23(30)28(16-22(29)26-14-6-2-5-13-25)21(27-20)12-9-17-7-3-1-4-8-17;/h1,3-4,7-8,10-11,15H,2,5-6,9,12-14,16,25H2,(H,26,29);1H.
What are the key properties of N-(5-aminopentyl)-2-[6-bromo-4-oxo-2-(2-phenylethyl)quinazolin-3-yl]acetamide;hydrochloride?
N-(5-aminopentyl)-2-[6-bromo-4-oxo-2-(2-phenylethyl)quinazolin-3-yl]acetamide;hydrochloride has a molecular weight of 507.86 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-aminopentyl)-2-[6-bromo-4-oxo-2-(2-phenylethyl)quinazolin-3-yl]acetamide;hydrochloride is sourced from PubChem (CID 45265559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).