6-bromo-2-[(2R)-butan-2-yl]-3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one

C31H34BrN5O4 — CID 126326229

About 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2R)-butan-2-yl]-3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126326229) has the molecular formula C31H34BrN5O4 and a molecular weight of 620.55 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126326229
• Molecular Formula: C31H34BrN5O4
• Molecular Weight: 620.55 g/mol
• Exact Mass: 619.18
• IUPAC Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(OCC(=O)N3CCOCC3)cc2)c1C
• InChI: InChI=1S/C31H34BrN5O4/c1-5-20(2)30-34-28-11-6-24(32)17-27(28)31(39)37(30)33-18-23-16-21(3)36(22(23)4)25-7-9-26(10-8-25)41-19-29(38)35-12-14-40-15-13-35/h6-11,16-18,20H,5,12-15,19H2,1-4H3/t20-/m1/s1
• InChIKey: BRGDPGJUYIXCSZ-HXUWFJFHSA-N
• XLogP: 5.20
• TPSA: 90.95 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.55
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one (CID 126326229) is 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(OCC(=O)N3CCOCC3)cc2)c1C.

What is the InChIKey of 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one?

The InChIKey is BRGDPGJUYIXCSZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H34BrN5O4/c1-5-20(2)30-34-28-11-6-24(32)17-27(28)31(39)37(30)33-18-23-16-21(3)36(22(23)4)25-7-9-26(10-8-25)41-19-29(38)35-12-14-40-15-13-35/h6-11,16-18,20H,5,12-15,19H2,1-4H3/t20-/m1/s1.

What are the key properties of 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one?

6-bromo-2-[(2R)-butan-2-yl]-3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 620.55 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126326229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).