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

C27H32BrN5O4 — CID 126329742

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

6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(dimethylamino)-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126329742) has the molecular formula C27H32BrN5O4 and a molecular weight of 570.49 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(dimethylamino)-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(dimethylamino)-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126329742
• Molecular Formula: C27H32BrN5O4
• Molecular Weight: 570.49 g/mol
• Exact Mass: 569.16
• IUPAC Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(dimethylamino)-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)N1CCOCC1
• InChI: InChI=1S/C27H32BrN5O4/c1-5-18(2)26-30-23-9-7-20(28)14-22(23)27(35)33(26)29-16-19-6-8-21(31(3)4)15-24(19)37-17-25(34)32-10-12-36-13-11-32/h6-9,14-16,18H,5,10-13,17H2,1-4H3/t18-/m0/s1
• InChIKey: ONXMGHYPJOVMFL-SFHVURJKSA-N
• XLogP: 3.86
• TPSA: 89.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.49
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[[4-(dimethylamino)-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(dimethylamino)-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one (CID 126329742) is 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(dimethylamino)-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(dimethylamino)-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)N1CCOCC1.

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

The InChIKey is ONXMGHYPJOVMFL-SFHVURJKSA-N. The full InChI is InChI=1S/C27H32BrN5O4/c1-5-18(2)26-30-23-9-7-20(28)14-22(23)27(35)33(26)29-16-19-6-8-21(31(3)4)15-24(19)37-17-25(34)32-10-12-36-13-11-32/h6-9,14-16,18H,5,10-13,17H2,1-4H3/t18-/m0/s1.

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

6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(dimethylamino)-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 570.49 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(dimethylamino)-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126329742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).