6-bromo-2-[(2S)-butan-2-yl]-3-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one

C25H26BrN5O — CID 126322239

About 6-bromo-2-[(2S)-butan-2-yl]-3-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2S)-butan-2-yl]-3-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126322239) has the molecular formula C25H26BrN5O and a molecular weight of 492.42 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126322239
• Molecular Formula: C25H26BrN5O
• Molecular Weight: 492.42 g/mol
• Exact Mass: 491.13
• IUPAC Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cc(C)ccn2)c1C
• InChI: InChI=1S/C25H26BrN5O/c1-6-16(3)24-29-22-8-7-20(26)13-21(22)25(32)31(24)28-14-19-12-17(4)30(18(19)5)23-11-15(2)9-10-27-23/h7-14,16H,6H2,1-5H3/t16-/m0/s1
• InChIKey: LISKIWCYXUWZQR-INIZCTEOSA-N
• XLogP: 5.67
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.42
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[(2S)-butan-2-yl]-3-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one (CID 126322239) is 6-bromo-2-[(2S)-butan-2-yl]-3-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-[(2S)-butan-2-yl]-3-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cc(C)ccn2)c1C.

What is the InChIKey of 6-bromo-2-[(2S)-butan-2-yl]-3-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one?

The InChIKey is LISKIWCYXUWZQR-INIZCTEOSA-N. The full InChI is InChI=1S/C25H26BrN5O/c1-6-16(3)24-29-22-8-7-20(26)13-21(22)25(32)31(24)28-14-19-12-17(4)30(18(19)5)23-11-15(2)9-10-27-23/h7-14,16H,6H2,1-5H3/t16-/m0/s1.

What are the key properties of 6-bromo-2-[(2S)-butan-2-yl]-3-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one?

6-bromo-2-[(2S)-butan-2-yl]-3-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 492.42 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2S)-butan-2-yl]-3-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126322239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).