methyl 2-[(2R,4R)-6-bromo-2-[4-(diethylamino)phenyl]-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate

C27H30BrN3O2 — CID 6348923

About methyl 2-[(2R,4R)-6-bromo-2-[4-(diethylamino)phenyl]-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate

methyl 2-[(2R,4R)-6-bromo-2-[4-(diethylamino)phenyl]-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate (PubChem CID 6348923) has the molecular formula C27H30BrN3O2 and a molecular weight of 508.46 g/mol. Its IUPAC name is methyl 2-[(2R,4R)-6-bromo-2-[4-(diethylamino)phenyl]-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2R,4R)-6-bromo-2-[4-(diethylamino)phenyl]-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate
• PubChem CID: 6348923
• Molecular Formula: C27H30BrN3O2
• Molecular Weight: 508.46 g/mol
• Exact Mass: 507.15
• IUPAC Name: methyl 2-[(2R,4R)-6-bromo-2-[4-(diethylamino)phenyl]-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate
• SMILES: CCN(CC)c1ccc([C@@H]2Nc3ccc(Br)cc3[C@@H](c3ccccc3)N2CC(=O)OC)cc1
• InChI: InChI=1S/C27H30BrN3O2/c1-4-30(5-2)22-14-11-20(12-15-22)27-29-24-16-13-21(28)17-23(24)26(19-9-7-6-8-10-19)31(27)18-25(32)33-3/h6-17,26-27,29H,4-5,18H2,1-3H3/t26-,27-/m1/s1
• InChIKey: JEWBHOYZNPPTKZ-KAYWLYCHSA-N
• XLogP: 5.98
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.46
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,4R)-6-bromo-2-[4-(diethylamino)phenyl]-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate?

The IUPAC name of methyl 2-[(2R,4R)-6-bromo-2-[4-(diethylamino)phenyl]-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate (CID 6348923) is methyl 2-[(2R,4R)-6-bromo-2-[4-(diethylamino)phenyl]-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate.

What is the SMILES notation for methyl 2-[(2R,4R)-6-bromo-2-[4-(diethylamino)phenyl]-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate?

The canonical SMILES for methyl 2-[(2R,4R)-6-bromo-2-[4-(diethylamino)phenyl]-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate is CCN(CC)c1ccc([C@@H]2Nc3ccc(Br)cc3[C@@H](c3ccccc3)N2CC(=O)OC)cc1.

What is the InChIKey of methyl 2-[(2R,4R)-6-bromo-2-[4-(diethylamino)phenyl]-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate?

The InChIKey is JEWBHOYZNPPTKZ-KAYWLYCHSA-N. The full InChI is InChI=1S/C27H30BrN3O2/c1-4-30(5-2)22-14-11-20(12-15-22)27-29-24-16-13-21(28)17-23(24)26(19-9-7-6-8-10-19)31(27)18-25(32)33-3/h6-17,26-27,29H,4-5,18H2,1-3H3/t26-,27-/m1/s1.

What are the key properties of methyl 2-[(2R,4R)-6-bromo-2-[4-(diethylamino)phenyl]-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate?

methyl 2-[(2R,4R)-6-bromo-2-[4-(diethylamino)phenyl]-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate has a molecular weight of 508.46 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2R,4R)-6-bromo-2-[4-(diethylamino)phenyl]-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate is sourced from PubChem (CID 6348923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).