6-bromo-2-[(2S)-butan-2-yl]-3-[(5-chloro-3-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one

C22H20BrClN4O4 — CID 126331850

About 6-bromo-2-[(2S)-butan-2-yl]-3-[(5-chloro-3-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one

6-bromo-2-[(2S)-butan-2-yl]-3-[(5-chloro-3-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126331850) has the molecular formula C22H20BrClN4O4 and a molecular weight of 519.78 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[(5-chloro-3-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[(5-chloro-3-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 126331850
• Molecular Formula: C22H20BrClN4O4
• Molecular Weight: 519.78 g/mol
• Exact Mass: 518.04
• IUPAC Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[(5-chloro-3-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
• SMILES: C=CCOc1c(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-]
• InChI: InChI=1S/C22H20BrClN4O4/c1-4-8-32-20-14(9-16(24)11-19(20)28(30)31)12-25-27-21(13(3)5-2)26-18-7-6-15(23)10-17(18)22(27)29/h4,6-7,9-13H,1,5,8H2,2-3H3/t13-/m0/s1
• InChIKey: ZVWCBZVWUWIZIU-ZDUSSCGKSA-N
• XLogP: 5.68
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.78
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[(5-chloro-3-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[(5-chloro-3-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one (CID 126331850) is 6-bromo-2-[(2S)-butan-2-yl]-3-[(5-chloro-3-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-[(2S)-butan-2-yl]-3-[(5-chloro-3-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[(5-chloro-3-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one is C=CCOc1c(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-].

What is the InChIKey of 6-bromo-2-[(2S)-butan-2-yl]-3-[(5-chloro-3-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?

The InChIKey is ZVWCBZVWUWIZIU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20BrClN4O4/c1-4-8-32-20-14(9-16(24)11-19(20)28(30)31)12-25-27-21(13(3)5-2)26-18-7-6-15(23)10-17(18)22(27)29/h4,6-7,9-13H,1,5,8H2,2-3H3/t13-/m0/s1.

What are the key properties of 6-bromo-2-[(2S)-butan-2-yl]-3-[(5-chloro-3-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?

6-bromo-2-[(2S)-butan-2-yl]-3-[(5-chloro-3-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 519.78 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2S)-butan-2-yl]-3-[(5-chloro-3-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126331850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).