10-bromo-N-[(E)-(4-methoxyphenyl)methylideneamino]-6-methyl-4-phenyl-[1,2,4]triazino[2,3-c]quinazolin-3-amine

C25H21BrN6O — CID 10673027

IUPAC10-bromo-N-[(E)-(4-methoxyphenyl)methylideneamino]-6-methyl-4-phenyl-[1,2,4]triazino[2,3-c]quinazolin-3-amine
SMILESCOc1ccc(/C=N/NC2=CN=C3c4cc(Br)ccc4N=C(C)N3N2c2ccccc2)cc1
InChIInChI=1S/C25H21BrN6O/c1-17-29-23-13-10-19(26)14-22(23)25-27-16-24(32(31(17)25)20-6-4-3-5-7-20)30-28-15-18-8-11-21(33-2)12-9-18/h3-16,30H,1-2H3/b28-15+
InChIKeyOABIVKAPMNJZSE-RWPZCVJISA-N
MW501.39 g/mol
LogP5.43
Rot. Bonds5

About 10-bromo-N-[(E)-(4-methoxyphenyl)methylideneamino]-6-methyl-4-phenyl-[1,2,4]triazino[2,3-c]quinazolin-3-amine

10-bromo-N-[(E)-(4-methoxyphenyl)methylideneamino]-6-methyl-4-phenyl-[1,2,4]triazino[2,3-c]quinazolin-3-amine (PubChem CID 10673027) has the molecular formula C25H21BrN6O and a molecular weight of 501.39 g/mol. Its IUPAC name is 10-bromo-N-[(E)-(4-methoxyphenyl)methylideneamino]-6-methyl-4-phenyl-[1,2,4]triazino[2,3-c]quinazolin-3-amine.

Molecular Properties

Compound Name10-bromo-N-[(E)-(4-methoxyphenyl)methylideneamino]-6-methyl-4-phenyl-[1,2,4]triazino[2,3-c]quinazolin-3-amine
PubChem CID10673027
Molecular FormulaC25H21BrN6O
Molecular Weight501.39 g/mol
Exact Mass500.10
IUPAC Name10-bromo-N-[(E)-(4-methoxyphenyl)methylideneamino]-6-methyl-4-phenyl-[1,2,4]triazino[2,3-c]quinazolin-3-amine
SMILESCOc1ccc(/C=N/NC2=CN=C3c4cc(Br)ccc4N=C(C)N3N2c2ccccc2)cc1
InChIInChI=1S/C25H21BrN6O/c1-17-29-23-13-10-19(26)14-22(23)25-27-16-24(32(31(17)25)20-6-4-3-5-7-20)30-28-15-18-8-11-21(33-2)12-9-18/h3-16,30H,1-2H3/b28-15+
InChIKeyOABIVKAPMNJZSE-RWPZCVJISA-N
XLogP5.43
TPSA64.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.39
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-bromo-N-[(4-methoxyphenyl)methylideneamino]-4-phenylquinolin-2-amine
CID 3714888
4-(4-bromophenyl)-N-[(4-methoxyphenyl)methylideneamino]-6-phenylpyrimidin-2-amine
CID 3092304
2-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methoxyquinazolin-4-one
CID 6863123
N-[(Z)-(4-bromophenyl)methylideneamino]-5-(4-methoxyphenyl)-1,2,4-triazin-3-amine
CID 26366885
N-[(E)-(4-methoxyphenyl)methylideneamino]benzo[cd]indol-2-amine
CID 6899627
N-[(E)-(4-methoxyphenyl)methylideneamino]-2-(4-methylphenyl)quinazolin-4-amine
CID 5339750
3-hydroxy-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]quinazolin-4-one
CID 6868596
2-N-[(Z)-[4-[(Z)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl]methylideneamino]-4-N-(4-methoxyphenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 6288005
4-chloro-N-[(Z)-(4-methoxyphenyl)methylideneamino]phthalazin-1-amine
CID 5409694
2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3,1-benzothiazin-4-one
CID 4143031
2-(4-bromophenyl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 6009364
3-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 22693713

Frequently Asked Questions

What is the IUPAC name of 10-bromo-N-[(E)-(4-methoxyphenyl)methylideneamino]-6-methyl-4-phenyl-[1,2,4]triazino[2,3-c]quinazolin-3-amine?
The IUPAC name of 10-bromo-N-[(E)-(4-methoxyphenyl)methylideneamino]-6-methyl-4-phenyl-[1,2,4]triazino[2,3-c]quinazolin-3-amine (CID 10673027) is 10-bromo-N-[(E)-(4-methoxyphenyl)methylideneamino]-6-methyl-4-phenyl-[1,2,4]triazino[2,3-c]quinazolin-3-amine.
What is the SMILES notation for 10-bromo-N-[(E)-(4-methoxyphenyl)methylideneamino]-6-methyl-4-phenyl-[1,2,4]triazino[2,3-c]quinazolin-3-amine?
The canonical SMILES for 10-bromo-N-[(E)-(4-methoxyphenyl)methylideneamino]-6-methyl-4-phenyl-[1,2,4]triazino[2,3-c]quinazolin-3-amine is COc1ccc(/C=N/NC2=CN=C3c4cc(Br)ccc4N=C(C)N3N2c2ccccc2)cc1.
What is the InChIKey of 10-bromo-N-[(E)-(4-methoxyphenyl)methylideneamino]-6-methyl-4-phenyl-[1,2,4]triazino[2,3-c]quinazolin-3-amine?
The InChIKey is OABIVKAPMNJZSE-RWPZCVJISA-N. The full InChI is InChI=1S/C25H21BrN6O/c1-17-29-23-13-10-19(26)14-22(23)25-27-16-24(32(31(17)25)20-6-4-3-5-7-20)30-28-15-18-8-11-21(33-2)12-9-18/h3-16,30H,1-2H3/b28-15+.
What are the key properties of 10-bromo-N-[(E)-(4-methoxyphenyl)methylideneamino]-6-methyl-4-phenyl-[1,2,4]triazino[2,3-c]quinazolin-3-amine?
10-bromo-N-[(E)-(4-methoxyphenyl)methylideneamino]-6-methyl-4-phenyl-[1,2,4]triazino[2,3-c]quinazolin-3-amine has a molecular weight of 501.39 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-N-[(E)-(4-methoxyphenyl)methylideneamino]-6-methyl-4-phenyl-[1,2,4]triazino[2,3-c]quinazolin-3-amine is sourced from PubChem (CID 10673027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).