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

C24H23BrClN3O3 — CID 126327037

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

6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126327037) has the molecular formula C24H23BrClN3O3 and a molecular weight of 516.82 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 126327037
• Molecular Formula: C24H23BrClN3O3
• Molecular Weight: 516.82 g/mol
• Exact Mass: 515.06
• IUPAC Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
• SMILES: C#CCOc1c(Cl)cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OCC
• InChI: InChI=1S/C24H23BrClN3O3/c1-5-10-32-22-19(26)11-16(12-21(22)31-7-3)14-27-29-23(15(4)6-2)28-20-9-8-17(25)13-18(20)24(29)30/h1,8-9,11-15H,6-7,10H2,2-4H3/t15-/m0/s1
• InChIKey: DBXQGNFOLXTYNF-HNNXBMFYSA-N
• XLogP: 5.62
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.82
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one (CID 126327037) is 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one is C#CCOc1c(Cl)cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OCC.

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

The InChIKey is DBXQGNFOLXTYNF-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H23BrClN3O3/c1-5-10-32-22-19(26)11-16(12-21(22)31-7-3)14-27-29-23(15(4)6-2)28-20-9-8-17(25)13-18(20)24(29)30/h1,8-9,11-15H,6-7,10H2,2-4H3/t15-/m0/s1.

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

6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 516.82 g/mol, XLogP of 5.62, 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-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126327037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).