6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one

C30H25BrClN3O2 — CID 126327824

About 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126327824) has the molecular formula C30H25BrClN3O2 and a molecular weight of 574.91 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126327824
• Molecular Formula: C30H25BrClN3O2
• Molecular Weight: 574.91 g/mol
• Exact Mass: 573.08
• IUPAC Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCc1cccc2ccccc12
• InChI: InChI=1S/C30H25BrClN3O2/c1-3-19(2)29-34-27-13-11-23(31)16-26(27)30(36)35(29)33-17-22-15-24(32)12-14-28(22)37-18-21-9-6-8-20-7-4-5-10-25(20)21/h4-17,19H,3,18H2,1-2H3/t19-/m0/s1
• InChIKey: UPWIJSRYSUXNSK-IBGZPJMESA-N
• XLogP: 7.94
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.91
LogP ≤ 5	7.94
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-[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one (CID 126327824) is 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCc1cccc2ccccc12.

What is the InChIKey of 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one?

The InChIKey is UPWIJSRYSUXNSK-IBGZPJMESA-N. The full InChI is InChI=1S/C30H25BrClN3O2/c1-3-19(2)29-34-27-13-11-23(31)16-26(27)30(36)35(29)33-17-22-15-24(32)12-14-28(22)37-18-21-9-6-8-20-7-4-5-10-25(20)21/h4-17,19H,3,18H2,1-2H3/t19-/m0/s1.

What are the key properties of 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one?

6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 574.91 g/mol, XLogP of 7.94, 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-[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126327824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).