2-bromo-1-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]ethanone;2-(1-ethoxyethenyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine

C46H39BrN8O2 — CID 160648110

IUPAC2-bromo-1-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]ethanone;2-(1-ethoxyethenyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine
SMILESC=C(OCC)c1nc(NCc2ccccn2)c2c(-c3ccccc3)cccc2n1.O=C(CBr)c1nc(NCc2ccccn2)c2c(-c3ccccc3)cccc2n1
InChIInChI=1S/C24H22N4O.C22H17BrN4O/c1-3-29-17(2)23-27-21-14-9-13-20(18-10-5-4-6-11-18)22(21)24(28-23)26-16-19-12-7-8-15-25-19;23-13-19(28)21-26-18-11-6-10-17(15-7-2-1-3-8-15)20(18)22(27-21)25-14-16-9-4-5-12-24-16/h4-15H,2-3,16H2,1H3,(H,26,27,28);1-12H,13-14H2,(H,25,26,27)
InChIKeyRKBCUAPLJZZCBY-UHFFFAOYSA-N
MW815.78 g/mol
LogP10.19
Rot. Bonds13

About 2-bromo-1-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]ethanone;2-(1-ethoxyethenyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine

2-bromo-1-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]ethanone;2-(1-ethoxyethenyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine (PubChem CID 160648110) has the molecular formula C46H39BrN8O2 and a molecular weight of 815.78 g/mol. Its IUPAC name is 2-bromo-1-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]ethanone;2-(1-ethoxyethenyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-bromo-1-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]ethanone;2-(1-ethoxyethenyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine
PubChem CID160648110
Molecular FormulaC46H39BrN8O2
Molecular Weight815.78 g/mol
Exact Mass814.24
IUPAC Name2-bromo-1-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]ethanone;2-(1-ethoxyethenyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine
SMILESC=C(OCC)c1nc(NCc2ccccn2)c2c(-c3ccccc3)cccc2n1.O=C(CBr)c1nc(NCc2ccccn2)c2c(-c3ccccc3)cccc2n1
InChIInChI=1S/C24H22N4O.C22H17BrN4O/c1-3-29-17(2)23-27-21-14-9-13-20(18-10-5-4-6-11-18)22(21)24(28-23)26-16-19-12-7-8-15-25-19;23-13-19(28)21-26-18-11-6-10-17(15-7-2-1-3-8-15)20(18)22(27-21)25-14-16-9-4-5-12-24-16/h4-15H,2-3,16H2,1H3,(H,26,27,28);1-12H,13-14H2,(H,25,26,27)
InChIKeyRKBCUAPLJZZCBY-UHFFFAOYSA-N
XLogP10.19
TPSA127.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.78
LogP ≤ 510.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-bromo-1-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]ethanone;2-(1-ethoxyethenyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine with MolForge

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Related Compounds

2-(2-methoxypyrimidin-5-yl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine
CID 51030830
5-(3-morpholin-4-ylphenyl)-N-(pyridin-2-ylmethyl)-2-pyrimidin-5-ylquinazolin-4-amine
CID 68204918
2-[2-(2-methoxyethylamino)pyrimidin-5-yl]-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine
CID 155536782
2-morpholino-N-(pyridin-2-ylmethyl)-7-(o-tolyl)quinazolin-4-amine
CID 145926068
2-morpholino-7-(naphthalen-1-yl)-N-(pyridin2-ylmethyl)quinazolin-4-amine
CID 145926123
2-morpholino-7-(naphthalen-2-yl)-N-(pyridin2-ylmethyl)quinazolin-4-amine
CID 145926129
7-([1,1'-biphenyl]-4-yl)-2-morpholino-N-(pyridin2-ylmethyl)quinazolin-4-amine
CID 145926150
2-(ethoxymethyl)-7-(3-methyl-2-pyridinyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)pyrido[2,3-d]pyrimidin-4-amine
CID 11408756
N-isoquinolin-5-yl-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine
CID 21830504
5-[5-Phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyrimidine-2-carboxamide
CID 51030922
2-(1-ethoxyvinyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine
CID 67055951
2-(diethoxymethyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine
CID 67055972

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]ethanone;2-(1-ethoxyethenyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine?
The IUPAC name of 2-bromo-1-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]ethanone;2-(1-ethoxyethenyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine (CID 160648110) is 2-bromo-1-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]ethanone;2-(1-ethoxyethenyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine.
What is the SMILES notation for 2-bromo-1-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]ethanone;2-(1-ethoxyethenyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine?
The canonical SMILES for 2-bromo-1-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]ethanone;2-(1-ethoxyethenyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine is C=C(OCC)c1nc(NCc2ccccn2)c2c(-c3ccccc3)cccc2n1.O=C(CBr)c1nc(NCc2ccccn2)c2c(-c3ccccc3)cccc2n1.
What is the InChIKey of 2-bromo-1-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]ethanone;2-(1-ethoxyethenyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine?
The InChIKey is RKBCUAPLJZZCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O.C22H17BrN4O/c1-3-29-17(2)23-27-21-14-9-13-20(18-10-5-4-6-11-18)22(21)24(28-23)26-16-19-12-7-8-15-25-19;23-13-19(28)21-26-18-11-6-10-17(15-7-2-1-3-8-15)20(18)22(27-21)25-14-16-9-4-5-12-24-16/h4-15H,2-3,16H2,1H3,(H,26,27,28);1-12H,13-14H2,(H,25,26,27).
What are the key properties of 2-bromo-1-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]ethanone;2-(1-ethoxyethenyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine?
2-bromo-1-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]ethanone;2-(1-ethoxyethenyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine has a molecular weight of 815.78 g/mol, XLogP of 10.19, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]ethanone;2-(1-ethoxyethenyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine is sourced from PubChem (CID 160648110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).