6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one

C22H22Br2ClN3O3 — CID 126343709

About 6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one

6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one (PubChem CID 126343709) has the molecular formula C22H22Br2ClN3O3 and a molecular weight of 571.70 g/mol. Its IUPAC name is 6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
• PubChem CID: 126343709
• Molecular Formula: C22H22Br2ClN3O3
• Molecular Weight: 571.70 g/mol
• Exact Mass: 568.97
• IUPAC Name: 6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OC
• InChI: InChI=1S/C22H22Br2ClN3O3/c1-5-12(3)21-27-16-8-7-14(23)10-15(16)22(29)28(21)26-11-13-9-17(31-6-2)20(30-4)19(25)18(13)24/h7-12H,5-6H2,1-4H3/t12-/m0/s1
• InChIKey: ZEOBKBRYELPQPV-LBPRGKRZSA-N
• XLogP: 6.38
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one (CID 126343709) is 6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one is CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OC.

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

The InChIKey is ZEOBKBRYELPQPV-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H22Br2ClN3O3/c1-5-12(3)21-27-16-8-7-14(23)10-15(16)22(29)28(21)26-11-13-9-17(31-6-2)20(30-4)19(25)18(13)24/h7-12H,5-6H2,1-4H3/t12-/m0/s1.

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

6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one has a molecular weight of 571.70 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one is sourced from PubChem (CID 126343709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).