6-bromo-2-[(2S)-butan-2-yl]-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)naphthalen-1-yl]methylideneamino]quinazolin-4-one

C29H29BrN4O4 — CID 126325316

About 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)naphthalen-1-yl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2S)-butan-2-yl]-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)naphthalen-1-yl]methylideneamino]quinazolin-4-one (PubChem CID 126325316) has the molecular formula C29H29BrN4O4 and a molecular weight of 577.48 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)naphthalen-1-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)naphthalen-1-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126325316
• Molecular Formula: C29H29BrN4O4
• Molecular Weight: 577.48 g/mol
• Exact Mass: 576.14
• IUPAC Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)naphthalen-1-yl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(=O)N2CCOCC2)ccc2ccccc12
• InChI: InChI=1S/C29H29BrN4O4/c1-3-19(2)28-32-25-10-9-21(30)16-23(25)29(36)34(28)31-17-24-22-7-5-4-6-20(22)8-11-26(24)38-18-27(35)33-12-14-37-15-13-33/h4-11,16-17,19H,3,12-15,18H2,1-2H3/t19-/m0/s1
• InChIKey: BNVONJUQBHBVMH-IBGZPJMESA-N
• XLogP: 4.95
• TPSA: 86.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.48
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)naphthalen-1-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)naphthalen-1-yl]methylideneamino]quinazolin-4-one (CID 126325316) is 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)naphthalen-1-yl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)naphthalen-1-yl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)naphthalen-1-yl]methylideneamino]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(=O)N2CCOCC2)ccc2ccccc12.

What is the InChIKey of 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)naphthalen-1-yl]methylideneamino]quinazolin-4-one?

The InChIKey is BNVONJUQBHBVMH-IBGZPJMESA-N. The full InChI is InChI=1S/C29H29BrN4O4/c1-3-19(2)28-32-25-10-9-21(30)16-23(25)29(36)34(28)31-17-24-22-7-5-4-6-20(22)8-11-26(24)38-18-27(35)33-12-14-37-15-13-33/h4-11,16-17,19H,3,12-15,18H2,1-2H3/t19-/m0/s1.

What are the key properties of 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)naphthalen-1-yl]methylideneamino]quinazolin-4-one?

6-bromo-2-[(2S)-butan-2-yl]-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)naphthalen-1-yl]methylideneamino]quinazolin-4-one has a molecular weight of 577.48 g/mol, XLogP of 4.95, 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-[[2-(2-morpholin-4-yl-2-oxoethoxy)naphthalen-1-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126325316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).