N-[6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine

C24H29BrN4O — CID 90479851

IUPACN-[6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1nc(/C=C/c2ccc(OC)cc2)nc2ccc(Br)cc12
InChIInChI=1S/C24H29BrN4O/c1-4-29(5-2)16-6-15-26-24-21-17-19(25)10-13-22(21)27-23(28-24)14-9-18-7-11-20(30-3)12-8-18/h7-14,17H,4-6,15-16H2,1-3H3,(H,26,27,28)/b14-9+
InChIKeyQPWALSGYSNGDJL-NTEUORMPSA-N
MW469.43 g/mol
LogP5.72
Rot. Bonds10

About N-[6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine

N-[6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 90479851) has the molecular formula C24H29BrN4O and a molecular weight of 469.43 g/mol. Its IUPAC name is N-[6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
PubChem CID90479851
Molecular FormulaC24H29BrN4O
Molecular Weight469.43 g/mol
Exact Mass468.15
IUPAC NameN-[6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1nc(/C=C/c2ccc(OC)cc2)nc2ccc(Br)cc12
InChIInChI=1S/C24H29BrN4O/c1-4-29(5-2)16-6-15-26-24-21-17-19(25)10-13-22(21)27-23(28-24)14-9-18-7-11-20(30-3)12-8-18/h7-14,17H,4-6,15-16H2,1-3H3,(H,26,27,28)/b14-9+
InChIKeyQPWALSGYSNGDJL-NTEUORMPSA-N
XLogP5.72
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.43
LogP ≤ 55.72
H-Bond Donors ≤ 51
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-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-[6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine (CID 90479851) is N-[6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCCNc1nc(/C=C/c2ccc(OC)cc2)nc2ccc(Br)cc12.
What is the InChIKey of N-[6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is QPWALSGYSNGDJL-NTEUORMPSA-N. The full InChI is InChI=1S/C24H29BrN4O/c1-4-29(5-2)16-6-15-26-24-21-17-19(25)10-13-22(21)27-23(28-24)14-9-18-7-11-20(30-3)12-8-18/h7-14,17H,4-6,15-16H2,1-3H3,(H,26,27,28)/b14-9+.
What are the key properties of N-[6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine?
N-[6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 469.43 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 90479851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).