6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxynaphthalen-1-yl]methylideneamino]quinazolin-4-one

C27H28BrN3O2 — CID 126329961

About 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxynaphthalen-1-yl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxynaphthalen-1-yl]methylideneamino]quinazolin-4-one (PubChem CID 126329961) has the molecular formula C27H28BrN3O2 and a molecular weight of 506.44 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxynaphthalen-1-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxynaphthalen-1-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126329961
• Molecular Formula: C27H28BrN3O2
• Molecular Weight: 506.44 g/mol
• Exact Mass: 505.14
• IUPAC Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxynaphthalen-1-yl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@H](C)Oc1ccc2ccccc2c1C=Nn1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O
• InChI: InChI=1S/C27H28BrN3O2/c1-5-17(3)26-30-24-13-12-20(28)15-22(24)27(32)31(26)29-16-23-21-10-8-7-9-19(21)11-14-25(23)33-18(4)6-2/h7-18H,5-6H2,1-4H3/t17-,18-/m0/s1
• InChIKey: QXTUAEOUULTZHL-ROUUACIJSA-N
• XLogP: 6.89
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.44
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxynaphthalen-1-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxynaphthalen-1-yl]methylideneamino]quinazolin-4-one (CID 126329961) is 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxynaphthalen-1-yl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxynaphthalen-1-yl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxynaphthalen-1-yl]methylideneamino]quinazolin-4-one is CC[C@H](C)Oc1ccc2ccccc2c1C=Nn1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O.

What is the InChIKey of 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxynaphthalen-1-yl]methylideneamino]quinazolin-4-one?

The InChIKey is QXTUAEOUULTZHL-ROUUACIJSA-N. The full InChI is InChI=1S/C27H28BrN3O2/c1-5-17(3)26-30-24-13-12-20(28)15-22(24)27(32)31(26)29-16-23-21-10-8-7-9-19(21)11-14-25(23)33-18(4)6-2/h7-18H,5-6H2,1-4H3/t17-,18-/m0/s1.

What are the key properties of 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxynaphthalen-1-yl]methylideneamino]quinazolin-4-one?

6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxynaphthalen-1-yl]methylideneamino]quinazolin-4-one has a molecular weight of 506.44 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxynaphthalen-1-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126329961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).