6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one

C22H21BrClN3O2 — CID 126307614

About 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one

6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126307614) has the molecular formula C22H21BrClN3O2 and a molecular weight of 474.79 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 126307614
• Molecular Formula: C22H21BrClN3O2
• Molecular Weight: 474.79 g/mol
• Exact Mass: 473.05
• IUPAC Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
• SMILES: C=CCOc1ccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1Cl
• InChI: InChI=1S/C22H21BrClN3O2/c1-4-10-29-20-9-6-15(11-18(20)24)13-25-27-21(14(3)5-2)26-19-8-7-16(23)12-17(19)22(27)28/h4,6-9,11-14H,1,5,10H2,2-3H3/t14-/m0/s1
• InChIKey: FUSDXMCYOPNZMJ-AWEZNQCLSA-N
• XLogP: 5.77
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.79
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one (CID 126307614) is 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one is C=CCOc1ccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1Cl.

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

The InChIKey is FUSDXMCYOPNZMJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21BrClN3O2/c1-4-10-29-20-9-6-15(11-18(20)24)13-25-27-21(14(3)5-2)26-19-8-7-16(23)12-17(19)22(27)28/h4,6-9,11-14H,1,5,10H2,2-3H3/t14-/m0/s1.

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

6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 474.79 g/mol, XLogP of 5.77, 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-[(3-chloro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126307614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).