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

C24H30BrClN4O2 — CID 45265426

IUPACN-(6-aminohexyl)-2-[6-bromo-4-oxo-2-(2-phenylethyl)quinazolin-3-yl]acetamide;hydrochloride
SMILESCl.NCCCCCCNC(=O)Cn1c(CCc2ccccc2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C24H29BrN4O2.ClH/c25-19-11-12-21-20(16-19)24(31)29(17-23(30)27-15-7-2-1-6-14-26)22(28-21)13-10-18-8-4-3-5-9-18;/h3-5,8-9,11-12,16H,1-2,6-7,10,13-15,17,26H2,(H,27,30);1H
InChIKeyREJZWKVHWYVHAC-UHFFFAOYSA-N
MW521.89 g/mol
LogP4.00
Rot. Bonds11

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

N-(6-aminohexyl)-2-[6-bromo-4-oxo-2-(2-phenylethyl)quinazolin-3-yl]acetamide;hydrochloride (PubChem CID 45265426) has the molecular formula C24H30BrClN4O2 and a molecular weight of 521.89 g/mol. Its IUPAC name is N-(6-aminohexyl)-2-[6-bromo-4-oxo-2-(2-phenylethyl)quinazolin-3-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-(6-aminohexyl)-2-[6-bromo-4-oxo-2-(2-phenylethyl)quinazolin-3-yl]acetamide;hydrochloride
PubChem CID45265426
Molecular FormulaC24H30BrClN4O2
Molecular Weight521.89 g/mol
Exact Mass520.12
IUPAC NameN-(6-aminohexyl)-2-[6-bromo-4-oxo-2-(2-phenylethyl)quinazolin-3-yl]acetamide;hydrochloride
SMILESCl.NCCCCCCNC(=O)Cn1c(CCc2ccccc2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C24H29BrN4O2.ClH/c25-19-11-12-21-20(16-19)24(31)29(17-23(30)27-15-7-2-1-6-14-26)22(28-21)13-10-18-8-4-3-5-9-18;/h3-5,8-9,11-12,16H,1-2,6-7,10,13-15,17,26H2,(H,27,30);1H
InChIKeyREJZWKVHWYVHAC-UHFFFAOYSA-N
XLogP4.00
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.89
LogP ≤ 54.00
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-(6-aminohexyl)-2-[6-bromo-4-oxo-2-(2-phenylethyl)quinazolin-3-yl]acetamide;hydrochloride?
The IUPAC name of N-(6-aminohexyl)-2-[6-bromo-4-oxo-2-(2-phenylethyl)quinazolin-3-yl]acetamide;hydrochloride (CID 45265426) is N-(6-aminohexyl)-2-[6-bromo-4-oxo-2-(2-phenylethyl)quinazolin-3-yl]acetamide;hydrochloride.
What is the SMILES notation for N-(6-aminohexyl)-2-[6-bromo-4-oxo-2-(2-phenylethyl)quinazolin-3-yl]acetamide;hydrochloride?
The canonical SMILES for N-(6-aminohexyl)-2-[6-bromo-4-oxo-2-(2-phenylethyl)quinazolin-3-yl]acetamide;hydrochloride is Cl.NCCCCCCNC(=O)Cn1c(CCc2ccccc2)nc2ccc(Br)cc2c1=O.
What is the InChIKey of N-(6-aminohexyl)-2-[6-bromo-4-oxo-2-(2-phenylethyl)quinazolin-3-yl]acetamide;hydrochloride?
The InChIKey is REJZWKVHWYVHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN4O2.ClH/c25-19-11-12-21-20(16-19)24(31)29(17-23(30)27-15-7-2-1-6-14-26)22(28-21)13-10-18-8-4-3-5-9-18;/h3-5,8-9,11-12,16H,1-2,6-7,10,13-15,17,26H2,(H,27,30);1H.
What are the key properties of N-(6-aminohexyl)-2-[6-bromo-4-oxo-2-(2-phenylethyl)quinazolin-3-yl]acetamide;hydrochloride?
N-(6-aminohexyl)-2-[6-bromo-4-oxo-2-(2-phenylethyl)quinazolin-3-yl]acetamide;hydrochloride has a molecular weight of 521.89 g/mol, XLogP of 4.00, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-aminohexyl)-2-[6-bromo-4-oxo-2-(2-phenylethyl)quinazolin-3-yl]acetamide;hydrochloride is sourced from PubChem (CID 45265426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).