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

C22H19BrN4O — CID 126320801

IUPAC6-bromo-3-[(1-phenylpyrrol-2-yl)methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccccc1
InChIInChI=1S/C22H19BrN4O/c1-2-7-21-25-20-12-11-16(23)14-19(20)22(28)27(21)24-15-18-10-6-13-26(18)17-8-4-3-5-9-17/h3-6,8-15H,2,7H2,1H3
InChIKeyGQBZIKYHIBCHCQ-UHFFFAOYSA-N
MW435.33 g/mol
LogP4.78
Rot. Bonds5

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

6-bromo-3-[(1-phenylpyrrol-2-yl)methylideneamino]-2-propylquinazolin-4-one (PubChem CID 126320801) has the molecular formula C22H19BrN4O and a molecular weight of 435.33 g/mol. Its IUPAC name is 6-bromo-3-[(1-phenylpyrrol-2-yl)methylideneamino]-2-propylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(1-phenylpyrrol-2-yl)methylideneamino]-2-propylquinazolin-4-one
PubChem CID126320801
Molecular FormulaC22H19BrN4O
Molecular Weight435.33 g/mol
Exact Mass434.07
IUPAC Name6-bromo-3-[(1-phenylpyrrol-2-yl)methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccccc1
InChIInChI=1S/C22H19BrN4O/c1-2-7-21-25-20-12-11-16(23)14-19(20)22(28)27(21)24-15-18-10-6-13-26(18)17-8-4-3-5-9-17/h3-6,8-15H,2,7H2,1H3
InChIKeyGQBZIKYHIBCHCQ-UHFFFAOYSA-N
XLogP4.78
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.33
LogP ≤ 54.78
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-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-2-propylquinazolin-4-one
CID 126337704
6-bromo-3-[(4-chlorophenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126328161
6-bromo-3-[(3,4-dichlorophenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126322458
6-bromo-3-[(2-bromophenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126329972
6-bromo-3-[(5-methylthiophen-2-yl)methylideneamino]-2-propylquinazolin-4-one
CID 126319220
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-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one
CID 126330132
6-bromo-3-[(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126317825
3-(1,3-benzodioxol-5-ylmethylideneamino)-6-bromo-2-propylquinazolin-4-one
CID 126333404
6-bromo-3-[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126332562

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(1-phenylpyrrol-2-yl)methylideneamino]-2-propylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(1-phenylpyrrol-2-yl)methylideneamino]-2-propylquinazolin-4-one (CID 126320801) is 6-bromo-3-[(1-phenylpyrrol-2-yl)methylideneamino]-2-propylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(1-phenylpyrrol-2-yl)methylideneamino]-2-propylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(1-phenylpyrrol-2-yl)methylideneamino]-2-propylquinazolin-4-one is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccccc1.
What is the InChIKey of 6-bromo-3-[(1-phenylpyrrol-2-yl)methylideneamino]-2-propylquinazolin-4-one?
The InChIKey is GQBZIKYHIBCHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O/c1-2-7-21-25-20-12-11-16(23)14-19(20)22(28)27(21)24-15-18-10-6-13-26(18)17-8-4-3-5-9-17/h3-6,8-15H,2,7H2,1H3.
What are the key properties of 6-bromo-3-[(1-phenylpyrrol-2-yl)methylideneamino]-2-propylquinazolin-4-one?
6-bromo-3-[(1-phenylpyrrol-2-yl)methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 435.33 g/mol, XLogP of 4.78, 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-phenylpyrrol-2-yl)methylideneamino]-2-propylquinazolin-4-one is sourced from PubChem (CID 126320801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).