6-bromo-3-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-2-propylquinazolin-4-one

C22H18Br2N4O — CID 126337704

IUPAC6-bromo-3-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(Br)cc1
InChIInChI=1S/C22H18Br2N4O/c1-2-4-21-26-20-11-8-16(24)13-19(20)22(29)28(21)25-14-18-5-3-12-27(18)17-9-6-15(23)7-10-17/h3,5-14H,2,4H2,1H3
InChIKeyGEAOFDOBGWODHZ-UHFFFAOYSA-N
MW514.22 g/mol
LogP5.55
Rot. Bonds5

About 6-bromo-3-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-2-propylquinazolin-4-one

6-bromo-3-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-2-propylquinazolin-4-one (PubChem CID 126337704) has the molecular formula C22H18Br2N4O and a molecular weight of 514.22 g/mol. Its IUPAC name is 6-bromo-3-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-2-propylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-2-propylquinazolin-4-one
PubChem CID126337704
Molecular FormulaC22H18Br2N4O
Molecular Weight514.22 g/mol
Exact Mass511.98
IUPAC Name6-bromo-3-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(Br)cc1
InChIInChI=1S/C22H18Br2N4O/c1-2-4-21-26-20-11-8-16(24)13-19(20)22(29)28(21)25-14-18-5-3-12-27(18)17-9-6-15(23)7-10-17/h3,5-14H,2,4H2,1H3
InChIKeyGEAOFDOBGWODHZ-UHFFFAOYSA-N
XLogP5.55
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.22
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-[(1-phenylpyrrol-2-yl)methylideneamino]-2-propylquinazolin-4-one
CID 126320801
6-bromo-3-[(4-chlorophenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126328161
6-bromo-3-[(5-methylthiophen-2-yl)methylideneamino]-2-propylquinazolin-4-one
CID 126319220
6-bromo-3-[(3,4-dichlorophenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126322458
6-bromo-3-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-2-propylquinazolin-4-one
CID 126342500
6-bromo-3-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126318328
6-bromo-3-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126321038
6-bromo-3-[(2-bromophenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126329972
6-bromo-2-tert-butyl-3-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one
CID 126285069
6-bromo-3-[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126332562
6-bromo-3-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one
CID 126333494
6-bromo-3-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126332796

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-2-propylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-2-propylquinazolin-4-one (CID 126337704) is 6-bromo-3-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-2-propylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-2-propylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-2-propylquinazolin-4-one is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(Br)cc1.
What is the InChIKey of 6-bromo-3-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-2-propylquinazolin-4-one?
The InChIKey is GEAOFDOBGWODHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Br2N4O/c1-2-4-21-26-20-11-8-16(24)13-19(20)22(29)28(21)25-14-18-5-3-12-27(18)17-9-6-15(23)7-10-17/h3,5-14H,2,4H2,1H3.
What are the key properties of 6-bromo-3-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-2-propylquinazolin-4-one?
6-bromo-3-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 514.22 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-2-propylquinazolin-4-one is sourced from PubChem (CID 126337704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).