2-bromo-1-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]ethanone;ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate

C48H38BrN9O3S — CID 159306727

About 2-bromo-1-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]ethanone;ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate

2-bromo-1-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]ethanone;ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate (PubChem CID 159306727) has the molecular formula C48H38BrN9O3S and a molecular weight of 900.86 g/mol. Its IUPAC name is 2-bromo-1-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]ethanone;ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate.

Molecular Properties

• Compound Name: 2-bromo-1-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]ethanone;ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate
• PubChem CID: 159306727
• Molecular Formula: C48H38BrN9O3S
• Molecular Weight: 900.86 g/mol
• Exact Mass: 899.20
• IUPAC Name: 2-bromo-1-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]ethanone;ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate
• SMILES: CCOC(=O)c1nc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)cs1.O=C(CBr)c1nc(NCc2ccccn2)c2c(-c3ccccc3)cccc2n1
• InChI: InChI=1S/C26H21N5O2S.C22H17BrN4O/c1-2-33-26(32)25-30-21(16-34-25)23-29-20-13-8-12-19(17-9-4-3-5-10-17)22(20)24(31-23)28-15-18-11-6-7-14-27-18;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/h3-14,16H,2,15H2,1H3,(H,28,29,31);1-12H,13-14H2,(H,25,26,27)
• InChIKey: LBZYIJUHTNKCFZ-UHFFFAOYSA-N
• XLogP: 10.49
• TPSA: 157.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.86
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]ethanone;ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate?

The IUPAC name of 2-bromo-1-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]ethanone;ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate (CID 159306727) is 2-bromo-1-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]ethanone;ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate.

What is the SMILES notation for 2-bromo-1-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]ethanone;ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate?

The canonical SMILES for 2-bromo-1-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]ethanone;ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)cs1.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;ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate?

The InChIKey is LBZYIJUHTNKCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2S.C22H17BrN4O/c1-2-33-26(32)25-30-21(16-34-25)23-29-20-13-8-12-19(17-9-4-3-5-10-17)22(20)24(31-23)28-15-18-11-6-7-14-27-18;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/h3-14,16H,2,15H2,1H3,(H,28,29,31);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;ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate?

2-bromo-1-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]ethanone;ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate has a molecular weight of 900.86 g/mol, XLogP of 10.49, 13 rotatable bonds, 2 hydrogen bond donors, and 13 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;ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 159306727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).