6-bromo-2-tert-butyl-3-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one

C27H25BrN4O5 — CID 126308514

IUPAC6-bromo-2-tert-butyl-3-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
SMILESCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCc1ccccc1
InChIInChI=1S/C27H25BrN4O5/c1-27(2,3)26-30-21-11-10-19(28)14-20(21)25(33)31(26)29-15-18-12-22(32(34)35)24(23(13-18)36-4)37-16-17-8-6-5-7-9-17/h5-15H,16H2,1-4H3
InChIKeyFQBIDUBCVPAZQZ-UHFFFAOYSA-N
MW565.42 g/mol
LogP5.83
Rot. Bonds7

About 6-bromo-2-tert-butyl-3-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one

6-bromo-2-tert-butyl-3-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126308514) has the molecular formula C27H25BrN4O5 and a molecular weight of 565.42 g/mol. Its IUPAC name is 6-bromo-2-tert-butyl-3-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-tert-butyl-3-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
PubChem CID126308514
Molecular FormulaC27H25BrN4O5
Molecular Weight565.42 g/mol
Exact Mass564.10
IUPAC Name6-bromo-2-tert-butyl-3-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
SMILESCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCc1ccccc1
InChIInChI=1S/C27H25BrN4O5/c1-27(2,3)26-30-21-11-10-19(28)14-20(21)25(33)31(26)29-15-18-12-22(32(34)35)24(23(13-18)36-4)37-16-17-8-6-5-7-9-17/h5-15H,16H2,1-4H3
InChIKeyFQBIDUBCVPAZQZ-UHFFFAOYSA-N
XLogP5.83
TPSA108.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.42
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-tert-butyl-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126292987
6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126283748
6-bromo-2-tert-butyl-3-[[3,5-dimethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126308073
6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126297642
6-bromo-2-tert-butyl-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126305730
6-bromo-2-tert-butyl-3-[[3,5-dimethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126283471
6-bromo-3-[[3-methoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126299078
2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide
CID 126288915
6-bromo-3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126294350
6-bromo-3-[[5-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126313017
6-bromo-2-tert-butyl-3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126284899
6-bromo-2-tert-butyl-3-[[3-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126298469

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-tert-butyl-3-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-tert-butyl-3-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one (CID 126308514) is 6-bromo-2-tert-butyl-3-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-tert-butyl-3-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-tert-butyl-3-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one is COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCc1ccccc1.
What is the InChIKey of 6-bromo-2-tert-butyl-3-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is FQBIDUBCVPAZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN4O5/c1-27(2,3)26-30-21-11-10-19(28)14-20(21)25(33)31(26)29-15-18-12-22(32(34)35)24(23(13-18)36-4)37-16-17-8-6-5-7-9-17/h5-15H,16H2,1-4H3.
What are the key properties of 6-bromo-2-tert-butyl-3-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one?
6-bromo-2-tert-butyl-3-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 565.42 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-tert-butyl-3-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126308514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).