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

C23H23BrClN3O3 — CID 126322356

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

6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126322356) has the molecular formula C23H23BrClN3O3 and a molecular weight of 504.81 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 126322356
• Molecular Formula: C23H23BrClN3O3
• Molecular Weight: 504.81 g/mol
• Exact Mass: 503.06
• IUPAC Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
• SMILES: C=CCOc1c(Cl)cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC
• InChI: InChI=1S/C23H23BrClN3O3/c1-5-9-31-21-18(25)10-15(11-20(21)30-4)13-26-28-22(14(3)6-2)27-19-8-7-16(24)12-17(19)23(28)29/h5,7-8,10-14H,1,6,9H2,2-4H3/t14-/m0/s1
• InChIKey: PLPUBRZDLPHRGH-AWEZNQCLSA-N
• XLogP: 5.78
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.81
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one (CID 126322356) is 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one is C=CCOc1c(Cl)cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC.

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

The InChIKey is PLPUBRZDLPHRGH-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H23BrClN3O3/c1-5-9-31-21-18(25)10-15(11-20(21)30-4)13-26-28-22(14(3)6-2)27-19-8-7-16(24)12-17(19)23(28)29/h5,7-8,10-14H,1,6,9H2,2-4H3/t14-/m0/s1.

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

6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 504.81 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126322356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).