6-bromo-2-[(2S)-butan-2-yl]-3-[(3-nitro-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one

C22H23BrN4O4 — CID 126329255

About 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-nitro-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one

6-bromo-2-[(2S)-butan-2-yl]-3-[(3-nitro-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126329255) has the molecular formula C22H23BrN4O4 and a molecular weight of 487.35 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-nitro-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-nitro-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 126329255
• Molecular Formula: C22H23BrN4O4
• Molecular Weight: 487.35 g/mol
• Exact Mass: 486.09
• IUPAC Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-nitro-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OC(C)C
• InChI: InChI=1S/C22H23BrN4O4/c1-5-14(4)21-25-18-10-9-16(23)11-17(18)22(28)26(21)24-12-15-7-6-8-19(27(29)30)20(15)31-13(2)3/h6-14H,5H2,1-4H3/t14-/m0/s1
• InChIKey: NGIMRLNGRBRMEW-AWEZNQCLSA-N
• XLogP: 5.25
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.35
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-[(3-nitro-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-nitro-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one (CID 126329255) is 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-nitro-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-nitro-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OC(C)C.

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

The InChIKey is NGIMRLNGRBRMEW-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23BrN4O4/c1-5-14(4)21-25-18-10-9-16(23)11-17(18)22(28)26(21)24-12-15-7-6-8-19(27(29)30)20(15)31-13(2)3/h6-14H,5H2,1-4H3/t14-/m0/s1.

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

6-bromo-2-[(2S)-butan-2-yl]-3-[(3-nitro-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 487.35 g/mol, XLogP of 5.25, 7 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-[(3-nitro-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126329255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).