6-bromo-3-[(3-chloro-4-prop-2-enoxyphenyl)methylideneamino]-2-methylquinazolin-4-one

C19H15BrClN3O2 — CID 126286165

IUPAC6-bromo-3-[(3-chloro-4-prop-2-enoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
SMILESC=CCOc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Cl
InChIInChI=1S/C19H15BrClN3O2/c1-3-8-26-18-7-4-13(9-16(18)21)11-22-24-12(2)23-17-6-5-14(20)10-15(17)19(24)25/h3-7,9-11H,1,8H2,2H3
InChIKeyJACZEQSRNQFAPB-UHFFFAOYSA-N
MW432.71 g/mol
LogP4.57
Rot. Bonds5

About 6-bromo-3-[(3-chloro-4-prop-2-enoxyphenyl)methylideneamino]-2-methylquinazolin-4-one

6-bromo-3-[(3-chloro-4-prop-2-enoxyphenyl)methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126286165) has the molecular formula C19H15BrClN3O2 and a molecular weight of 432.71 g/mol. Its IUPAC name is 6-bromo-3-[(3-chloro-4-prop-2-enoxyphenyl)methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(3-chloro-4-prop-2-enoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
PubChem CID126286165
Molecular FormulaC19H15BrClN3O2
Molecular Weight432.71 g/mol
Exact Mass431.00
IUPAC Name6-bromo-3-[(3-chloro-4-prop-2-enoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
SMILESC=CCOc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Cl
InChIInChI=1S/C19H15BrClN3O2/c1-3-8-26-18-7-4-13(9-16(18)21)11-22-24-12(2)23-17-6-5-14(20)10-15(17)19(24)25/h3-7,9-11H,1,8H2,2H3
InChIKeyJACZEQSRNQFAPB-UHFFFAOYSA-N
XLogP4.57
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.71
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126307614
3-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]methyl]benzoic acid
CID 126306976
2-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]methyl]benzonitrile
CID 126307506
2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]-N-(2-methylphenyl)acetamide
CID 126313108
2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]-N-(4-fluorophenyl)acetamide
CID 126283804
6-bromo-3-[(4-chlorophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 74406616
6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126306062
6-bromo-3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126299550
6-bromo-2-ethyl-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126289377
6-bromo-3-[[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126304498
6-bromo-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126288143
6-bromo-3-[(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126307113

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3-chloro-4-prop-2-enoxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(3-chloro-4-prop-2-enoxyphenyl)methylideneamino]-2-methylquinazolin-4-one (CID 126286165) is 6-bromo-3-[(3-chloro-4-prop-2-enoxyphenyl)methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(3-chloro-4-prop-2-enoxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(3-chloro-4-prop-2-enoxyphenyl)methylideneamino]-2-methylquinazolin-4-one is C=CCOc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Cl.
What is the InChIKey of 6-bromo-3-[(3-chloro-4-prop-2-enoxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is JACZEQSRNQFAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClN3O2/c1-3-8-26-18-7-4-13(9-16(18)21)11-22-24-12(2)23-17-6-5-14(20)10-15(17)19(24)25/h3-7,9-11H,1,8H2,2H3.
What are the key properties of 6-bromo-3-[(3-chloro-4-prop-2-enoxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
6-bromo-3-[(3-chloro-4-prop-2-enoxyphenyl)methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 432.71 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3-chloro-4-prop-2-enoxyphenyl)methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126286165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).