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

C23H24BrClN4O4 — CID 126328139

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

6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126328139) has the molecular formula C23H24BrClN4O4 and a molecular weight of 535.83 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-nitrophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-nitrophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126328139
• Molecular Formula: C23H24BrClN4O4
• Molecular Weight: 535.83 g/mol
• Exact Mass: 534.07
• IUPAC Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-nitrophenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@H](C)Oc1c(Cl)cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C23H24BrClN4O4/c1-5-13(3)22-27-19-8-7-16(24)11-17(19)23(30)28(22)26-12-15-9-18(25)21(33-14(4)6-2)20(10-15)29(31)32/h7-14H,5-6H2,1-4H3/t13-,14-/m0/s1
• InChIKey: ILKKZVUTGKTPQE-KBPBESRZSA-N
• XLogP: 6.29
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.83
LogP ≤ 5	6.29
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-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-nitrophenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126328139) is 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-nitrophenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-nitrophenyl]methylideneamino]quinazolin-4-one is CC[C@H](C)Oc1c(Cl)cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-].

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

The InChIKey is ILKKZVUTGKTPQE-KBPBESRZSA-N. The full InChI is InChI=1S/C23H24BrClN4O4/c1-5-13(3)22-27-19-8-7-16(24)11-17(19)23(30)28(22)26-12-15-9-18(25)21(33-14(4)6-2)20(10-15)29(31)32/h7-14H,5-6H2,1-4H3/t13-,14-/m0/s1.

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

6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 535.83 g/mol, XLogP of 6.29, 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-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126328139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).