6-bromo-2-[(2R)-butan-2-yl]-3-[[3-iodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one

C25H26BrIN4O4 — CID 126331171

About 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-iodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2R)-butan-2-yl]-3-[[3-iodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126331171) has the molecular formula C25H26BrIN4O4 and a molecular weight of 653.32 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-iodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-iodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126331171
• Molecular Formula: C25H26BrIN4O4
• Molecular Weight: 653.32 g/mol
• Exact Mass: 652.02
• IUPAC Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-iodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c(I)c1
• InChI: InChI=1S/C25H26BrIN4O4/c1-3-16(2)24-29-21-6-5-18(26)13-19(21)25(33)31(24)28-14-17-4-7-22(20(27)12-17)35-15-23(32)30-8-10-34-11-9-30/h4-7,12-14,16H,3,8-11,15H2,1-2H3/t16-/m1/s1
• InChIKey: WAHMEPKWEIOLMA-MRXNPFEDSA-N
• XLogP: 4.40
• TPSA: 86.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.32
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-iodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one (CID 126331171) is 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-iodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-iodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c(I)c1.

What is the InChIKey of 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-iodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one?

The InChIKey is WAHMEPKWEIOLMA-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H26BrIN4O4/c1-3-16(2)24-29-21-6-5-18(26)13-19(21)25(33)31(24)28-14-17-4-7-22(20(27)12-17)35-15-23(32)30-8-10-34-11-9-30/h4-7,12-14,16H,3,8-11,15H2,1-2H3/t16-/m1/s1.

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

6-bromo-2-[(2R)-butan-2-yl]-3-[[3-iodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 653.32 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-iodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126331171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).