2-[4-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetonitrile

C27H26BrN5O2 — CID 126311430

About 2-[4-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetonitrile

2-[4-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetonitrile (PubChem CID 126311430) has the molecular formula C27H26BrN5O2 and a molecular weight of 532.44 g/mol. Its IUPAC name is 2-[4-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetonitrile
• PubChem CID: 126311430
• Molecular Formula: C27H26BrN5O2
• Molecular Weight: 532.44 g/mol
• Exact Mass: 531.13
• IUPAC Name: 2-[4-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetonitrile
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(OCC#N)cc2)c1C
• InChI: InChI=1S/C27H26BrN5O2/c1-5-17(2)26-31-25-11-6-21(28)15-24(25)27(34)33(26)30-16-20-14-18(3)32(19(20)4)22-7-9-23(10-8-22)35-13-12-29/h6-11,14-17H,5,13H2,1-4H3/t17-/m1/s1
• InChIKey: UOBZBFPOEQESMC-QGZVFWFLSA-N
• XLogP: 5.86
• TPSA: 85.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.44
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 2-[4-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetonitrile?

The IUPAC name of 2-[4-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetonitrile (CID 126311430) is 2-[4-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetonitrile.

What is the SMILES notation for 2-[4-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetonitrile?

The canonical SMILES for 2-[4-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetonitrile is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(OCC#N)cc2)c1C.

What is the InChIKey of 2-[4-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetonitrile?

The InChIKey is UOBZBFPOEQESMC-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H26BrN5O2/c1-5-17(2)26-31-25-11-6-21(28)15-24(25)27(34)33(26)30-16-20-14-18(3)32(19(20)4)22-7-9-23(10-8-22)35-13-12-29/h6-11,14-17H,5,13H2,1-4H3/t17-/m1/s1.

What are the key properties of 2-[4-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetonitrile?

2-[4-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetonitrile has a molecular weight of 532.44 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetonitrile is sourced from PubChem (CID 126311430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).