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

C25H26BrN5O — CID 126333997

IUPAC6-bromo-2-butyl-3-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(C)cn2)c1C
InChIInChI=1S/C25H26BrN5O/c1-5-6-7-24-29-22-10-9-20(26)13-21(22)25(32)31(24)28-15-19-12-17(3)30(18(19)4)23-11-8-16(2)14-27-23/h8-15H,5-7H2,1-4H3
InChIKeyXGCBTOWCBIZPON-UHFFFAOYSA-N
MW492.42 g/mol
LogP5.49
Rot. Bonds6

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

6-bromo-2-butyl-3-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126333997) has the molecular formula C25H26BrN5O and a molecular weight of 492.42 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-butyl-3-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one
PubChem CID126333997
Molecular FormulaC25H26BrN5O
Molecular Weight492.42 g/mol
Exact Mass491.13
IUPAC Name6-bromo-2-butyl-3-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(C)cn2)c1C
InChIInChI=1S/C25H26BrN5O/c1-5-6-7-24-29-22-10-9-20(26)13-21(22)25(32)31(24)28-15-19-12-17(3)30(18(19)4)23-11-8-16(2)14-27-23/h8-15H,5-7H2,1-4H3
InChIKeyXGCBTOWCBIZPON-UHFFFAOYSA-N
XLogP5.49
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.42
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-bromo-2-butyl-3-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-2-butyl-3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one
CID 126322443
6-bromo-2-butyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylideneamino]quinazolin-4-one
CID 126330407
6-bromo-2-butyl-3-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126333704
6-bromo-3-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one
CID 126330132
6-bromo-2-butyl-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126325537
6-bromo-2-butyl-3-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126323198
6-bromo-3-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one
CID 126306877
6-bromo-3-[[1-[4-(2,2-dimethylpropoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one
CID 126316175
6-bromo-3-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one
CID 126333494
6-bromo-3-[(2-bromophenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126329972
6-bromo-2-butyl-3-[(4-chlorophenyl)methylideneamino]quinazolin-4-one
CID 126329248
6-bromo-2-butyl-3-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126321576

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-butyl-3-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-butyl-3-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one (CID 126333997) is 6-bromo-2-butyl-3-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-butyl-3-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-butyl-3-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(C)cn2)c1C.
What is the InChIKey of 6-bromo-2-butyl-3-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one?
The InChIKey is XGCBTOWCBIZPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN5O/c1-5-6-7-24-29-22-10-9-20(26)13-21(22)25(32)31(24)28-15-19-12-17(3)30(18(19)4)23-11-8-16(2)14-27-23/h8-15H,5-7H2,1-4H3.
What are the key properties of 6-bromo-2-butyl-3-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one?
6-bromo-2-butyl-3-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 492.42 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-butyl-3-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126333997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).