3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C27H26BrN3O4 — CID 137125787

IUPAC3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
SMILESCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)cc(OC)c2O)cc1C(C)C
InChIInChI=1S/C27H26BrN3O4/c1-15(2)20-13-21(16(3)10-23(20)34-4)26-30-22-9-7-6-8-19(22)27(33)31(26)29-14-17-11-18(28)12-24(35-5)25(17)32/h6-15,32H,1-5H3
InChIKeyNFOFZEIVHIYKHE-UHFFFAOYSA-N
MW536.43 g/mol
LogP5.86
Rot. Bonds6

About 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 137125787) has the molecular formula C27H26BrN3O4 and a molecular weight of 536.43 g/mol. Its IUPAC name is 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
PubChem CID137125787
Molecular FormulaC27H26BrN3O4
Molecular Weight536.43 g/mol
Exact Mass535.11
IUPAC Name3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
SMILESCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)cc(OC)c2O)cc1C(C)C
InChIInChI=1S/C27H26BrN3O4/c1-15(2)20-13-21(16(3)10-23(20)34-4)26-30-22-9-7-6-8-19(22)27(33)31(26)29-14-17-11-18(28)12-24(35-5)25(17)32/h6-15,32H,1-5H3
InChIKeyNFOFZEIVHIYKHE-UHFFFAOYSA-N
XLogP5.86
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.43
LogP ≤ 55.86
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-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126313766
[4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate
CID 126305467
3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126314992
[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate
CID 126310980
3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 137068183
3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 137125738
methyl (2R)-2-[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoate
CID 126282733
(2R)-2-[5-bromo-2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126295086
3-[[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126304454
3-[(4-methoxy-3-methylphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126287933
3-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126295527
3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126299229

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?
The IUPAC name of 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 137125787) is 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.
What is the SMILES notation for 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?
The canonical SMILES for 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)cc(OC)c2O)cc1C(C)C.
What is the InChIKey of 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?
The InChIKey is NFOFZEIVHIYKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN3O4/c1-15(2)20-13-21(16(3)10-23(20)34-4)26-30-22-9-7-6-8-19(22)27(33)31(26)29-14-17-11-18(28)12-24(35-5)25(17)32/h6-15,32H,1-5H3.
What are the key properties of 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?
3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 536.43 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 137125787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).