N-(4-chlorophenyl)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinazolin-4-amine

C24H21ClN4 — CID 162677755

IUPACN-(4-chlorophenyl)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinazolin-4-amine
SMILESCN(C)c1ccc(/C=C/c2nc(Nc3ccc(Cl)cc3)c3ccccc3n2)cc1
InChIInChI=1S/C24H21ClN4/c1-29(2)20-14-7-17(8-15-20)9-16-23-27-22-6-4-3-5-21(22)24(28-23)26-19-12-10-18(25)11-13-19/h3-16H,1-2H3,(H,26,27,28)/b16-9+
InChIKeySCNPYXSXSYCHSK-CXUHLZMHSA-N
MW400.91 g/mol
LogP6.26
Rot. Bonds5

About N-(4-chlorophenyl)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinazolin-4-amine

N-(4-chlorophenyl)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinazolin-4-amine (PubChem CID 162677755) has the molecular formula C24H21ClN4 and a molecular weight of 400.91 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinazolin-4-amine
PubChem CID162677755
Molecular FormulaC24H21ClN4
Molecular Weight400.91 g/mol
Exact Mass400.15
IUPAC NameN-(4-chlorophenyl)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinazolin-4-amine
SMILESCN(C)c1ccc(/C=C/c2nc(Nc3ccc(Cl)cc3)c3ccccc3n2)cc1
InChIInChI=1S/C24H21ClN4/c1-29(2)20-14-7-17(8-15-20)9-16-23-27-22-6-4-3-5-21(22)24(28-23)26-19-12-10-18(25)11-13-19/h3-16H,1-2H3,(H,26,27,28)/b16-9+
InChIKeySCNPYXSXSYCHSK-CXUHLZMHSA-N
XLogP6.26
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.91
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinazolin-4-amine?
The IUPAC name of N-(4-chlorophenyl)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinazolin-4-amine (CID 162677755) is N-(4-chlorophenyl)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinazolin-4-amine.
What is the SMILES notation for N-(4-chlorophenyl)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinazolin-4-amine?
The canonical SMILES for N-(4-chlorophenyl)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinazolin-4-amine is CN(C)c1ccc(/C=C/c2nc(Nc3ccc(Cl)cc3)c3ccccc3n2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinazolin-4-amine?
The InChIKey is SCNPYXSXSYCHSK-CXUHLZMHSA-N. The full InChI is InChI=1S/C24H21ClN4/c1-29(2)20-14-7-17(8-15-20)9-16-23-27-22-6-4-3-5-21(22)24(28-23)26-19-12-10-18(25)11-13-19/h3-16H,1-2H3,(H,26,27,28)/b16-9+.
What are the key properties of N-(4-chlorophenyl)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinazolin-4-amine?
N-(4-chlorophenyl)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinazolin-4-amine has a molecular weight of 400.91 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinazolin-4-amine is sourced from PubChem (CID 162677755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).