3-[(E)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-4-one

C22H18BrN3O4 — CID 135821827

IUPAC3-[(E)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-4-one
SMILESCOc1cc2nc(C)n(/N=C/c3c(O)ccc4cc(Br)ccc34)c(=O)c2cc1OC
InChIInChI=1S/C22H18BrN3O4/c1-12-25-18-10-21(30-3)20(29-2)9-16(18)22(28)26(12)24-11-17-15-6-5-14(23)8-13(15)4-7-19(17)27/h4-11,27H,1-3H3/b24-11+
InChIKeyMCAWPQGLRXOXPE-BHGWPJFGSA-N
MW468.31 g/mol
LogP4.23
Rot. Bonds4

About 3-[(E)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-4-one

3-[(E)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-4-one (PubChem CID 135821827) has the molecular formula C22H18BrN3O4 and a molecular weight of 468.31 g/mol. Its IUPAC name is 3-[(E)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[(E)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-4-one
PubChem CID135821827
Molecular FormulaC22H18BrN3O4
Molecular Weight468.31 g/mol
Exact Mass467.05
IUPAC Name3-[(E)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-4-one
SMILESCOc1cc2nc(C)n(/N=C/c3c(O)ccc4cc(Br)ccc34)c(=O)c2cc1OC
InChIInChI=1S/C22H18BrN3O4/c1-12-25-18-10-21(30-3)20(29-2)9-16(18)22(28)26(12)24-11-17-15-6-5-14(23)8-13(15)4-7-19(17)27/h4-11,27H,1-3H3/b24-11+
InChIKeyMCAWPQGLRXOXPE-BHGWPJFGSA-N
XLogP4.23
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.31
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-2-methylquinazolin-4-one
CID 136736825
6-bromo-3-[[4-(dimethylamino)-2-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126303339
4-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 136786791
6-bromo-3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126299550
3-[(E)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-2-propylquinazolin-4-one
CID 135650599
6-bromo-3-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126285741
[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate
CID 126299728
3-[(E)-(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-4-one
CID 135751887
6-bromo-3-[(4-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 137125807
6-bromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 135926154
6-bromo-3-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126313966
6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126304360

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-4-one?
The IUPAC name of 3-[(E)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-4-one (CID 135821827) is 3-[(E)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[(E)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-4-one?
The canonical SMILES for 3-[(E)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-4-one is COc1cc2nc(C)n(/N=C/c3c(O)ccc4cc(Br)ccc34)c(=O)c2cc1OC.
What is the InChIKey of 3-[(E)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-4-one?
The InChIKey is MCAWPQGLRXOXPE-BHGWPJFGSA-N. The full InChI is InChI=1S/C22H18BrN3O4/c1-12-25-18-10-21(30-3)20(29-2)9-16(18)22(28)26(12)24-11-17-15-6-5-14(23)8-13(15)4-7-19(17)27/h4-11,27H,1-3H3/b24-11+.
What are the key properties of 3-[(E)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-4-one?
3-[(E)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-4-one has a molecular weight of 468.31 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-4-one is sourced from PubChem (CID 135821827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).