6-bromo-2-[(2R)-butan-2-yl]-3-[[2-[(2R)-butan-2-yl]oxy-4-(dimethylamino)phenyl]methylideneamino]quinazolin-4-one

C25H31BrN4O2 — CID 126334004

About 6-bromo-2-[(2R)-butan-2-yl]-3-[[2-[(2R)-butan-2-yl]oxy-4-(dimethylamino)phenyl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2R)-butan-2-yl]-3-[[2-[(2R)-butan-2-yl]oxy-4-(dimethylamino)phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126334004) has the molecular formula C25H31BrN4O2 and a molecular weight of 499.45 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[[2-[(2R)-butan-2-yl]oxy-4-(dimethylamino)phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[2-[(2R)-butan-2-yl]oxy-4-(dimethylamino)phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126334004
• Molecular Formula: C25H31BrN4O2
• Molecular Weight: 499.45 g/mol
• Exact Mass: 498.16
• IUPAC Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[2-[(2R)-butan-2-yl]oxy-4-(dimethylamino)phenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c([C@H](C)CC)nc2ccc(Br)cc2c1=O
• InChI: InChI=1S/C25H31BrN4O2/c1-7-16(3)24-28-22-12-10-19(26)13-21(22)25(31)30(24)27-15-18-9-11-20(29(5)6)14-23(18)32-17(4)8-2/h9-17H,7-8H2,1-6H3/t16-,17-/m1/s1
• InChIKey: XHZAKOAXFXYDCN-IAGOWNOFSA-N
• XLogP: 5.80
• TPSA: 59.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.45
LogP ≤ 5	5.80
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-[(2R)-butan-2-yl]oxy-4-(dimethylamino)phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[2-[(2R)-butan-2-yl]oxy-4-(dimethylamino)phenyl]methylideneamino]quinazolin-4-one (CID 126334004) is 6-bromo-2-[(2R)-butan-2-yl]-3-[[2-[(2R)-butan-2-yl]oxy-4-(dimethylamino)phenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-[(2R)-butan-2-yl]-3-[[2-[(2R)-butan-2-yl]oxy-4-(dimethylamino)phenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[[2-[(2R)-butan-2-yl]oxy-4-(dimethylamino)phenyl]methylideneamino]quinazolin-4-one is CC[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c([C@H](C)CC)nc2ccc(Br)cc2c1=O.

What is the InChIKey of 6-bromo-2-[(2R)-butan-2-yl]-3-[[2-[(2R)-butan-2-yl]oxy-4-(dimethylamino)phenyl]methylideneamino]quinazolin-4-one?

The InChIKey is XHZAKOAXFXYDCN-IAGOWNOFSA-N. The full InChI is InChI=1S/C25H31BrN4O2/c1-7-16(3)24-28-22-12-10-19(26)13-21(22)25(31)30(24)27-15-18-9-11-20(29(5)6)14-23(18)32-17(4)8-2/h9-17H,7-8H2,1-6H3/t16-,17-/m1/s1.

What are the key properties of 6-bromo-2-[(2R)-butan-2-yl]-3-[[2-[(2R)-butan-2-yl]oxy-4-(dimethylamino)phenyl]methylideneamino]quinazolin-4-one?

6-bromo-2-[(2R)-butan-2-yl]-3-[[2-[(2R)-butan-2-yl]oxy-4-(dimethylamino)phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 499.45 g/mol, XLogP of 5.80, 8 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-[(2R)-butan-2-yl]oxy-4-(dimethylamino)phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126334004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).