6-bromo-2-tert-butyl-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one

C19H17BrN4O4 — CID 126290377

IUPAC6-bromo-2-tert-butyl-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one
SMILESCC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H17BrN4O4/c1-19(2,3)18-22-15-6-4-12(20)9-14(15)17(26)23(18)21-10-11-8-13(25)5-7-16(11)24(27)28/h4-10,25H,1-3H3
InChIKeyUNHQPEZQCSUXSY-UHFFFAOYSA-N
MW445.27 g/mol
LogP3.95
Rot. Bonds3

About 6-bromo-2-tert-butyl-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one

6-bromo-2-tert-butyl-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one (PubChem CID 126290377) has the molecular formula C19H17BrN4O4 and a molecular weight of 445.27 g/mol. Its IUPAC name is 6-bromo-2-tert-butyl-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-tert-butyl-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one
PubChem CID126290377
Molecular FormulaC19H17BrN4O4
Molecular Weight445.27 g/mol
Exact Mass444.04
IUPAC Name6-bromo-2-tert-butyl-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one
SMILESCC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H17BrN4O4/c1-19(2,3)18-22-15-6-4-12(20)9-14(15)17(26)23(18)21-10-11-8-13(25)5-7-16(11)24(27)28/h4-10,25H,1-3H3
InChIKeyUNHQPEZQCSUXSY-UHFFFAOYSA-N
XLogP3.95
TPSA110.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze 6-bromo-2-tert-butyl-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126309512
(2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid
CID 126310683
6-bromo-2-tert-butyl-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126305730
6-bromo-2-tert-butyl-3-[(3-nitro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126285250
6-bromo-2-tert-butyl-3-[[2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126311744
2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetonitrile
CID 126284018
6-bromo-3-[[5-bromo-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126314638
6-bromo-2-tert-butyl-3-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126308514
6-bromo-3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126291736
2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetonitrile
CID 126286689
ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126293302
ethyl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]acetate
CID 126299126

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-tert-butyl-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-tert-butyl-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one (CID 126290377) is 6-bromo-2-tert-butyl-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-tert-butyl-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-tert-butyl-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one is CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(O)ccc1[N+](=O)[O-].
What is the InChIKey of 6-bromo-2-tert-butyl-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one?
The InChIKey is UNHQPEZQCSUXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O4/c1-19(2,3)18-22-15-6-4-12(20)9-14(15)17(26)23(18)21-10-11-8-13(25)5-7-16(11)24(27)28/h4-10,25H,1-3H3.
What are the key properties of 6-bromo-2-tert-butyl-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one?
6-bromo-2-tert-butyl-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one has a molecular weight of 445.27 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-tert-butyl-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126290377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).