6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one

C28H24Br5N3O3 — CID 126309741

About 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126309741) has the molecular formula C28H24Br5N3O3 and a molecular weight of 850.04 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126309741
• Molecular Formula: C28H24Br5N3O3
• Molecular Weight: 850.04 g/mol
• Exact Mass: 844.77
• IUPAC Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCc1ccc(Br)cc1Br
• InChI: InChI=1S/C28H24Br5N3O3/c1-4-15(3)27-35-22-9-8-18(29)11-20(22)28(37)36(27)34-13-17-10-23(38-5-2)26(25(33)24(17)32)39-14-16-6-7-19(30)12-21(16)31/h6-13,15H,4-5,14H2,1-3H3/t15-/m1/s1
• InChIKey: NMWGTOQEYGIJEC-OAHLLOKOSA-N
• XLogP: 9.58
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.04
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one (CID 126309741) is 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCc1ccc(Br)cc1Br.

What is the InChIKey of 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one?

The InChIKey is NMWGTOQEYGIJEC-OAHLLOKOSA-N. The full InChI is InChI=1S/C28H24Br5N3O3/c1-4-15(3)27-35-22-9-8-18(29)11-20(22)28(37)36(27)34-13-17-10-23(38-5-2)26(25(33)24(17)32)39-14-16-6-7-19(30)12-21(16)31/h6-13,15H,4-5,14H2,1-3H3/t15-/m1/s1.

What are the key properties of 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one?

6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 850.04 g/mol, XLogP of 9.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126309741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).