6-bromo-2-tert-butyl-3-[(3-nitro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one

C22H23BrN4O4 — CID 126285250

IUPAC6-bromo-2-tert-butyl-3-[(3-nitro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
SMILESCC(C)Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C22H23BrN4O4/c1-13(2)31-19-9-6-14(10-18(19)27(29)30)12-24-26-20(28)16-11-15(23)7-8-17(16)25-21(26)22(3,4)5/h6-13H,1-5H3
InChIKeyGPXVNWDABWCBON-UHFFFAOYSA-N
MW487.35 g/mol
LogP5.03
Rot. Bonds5

About 6-bromo-2-tert-butyl-3-[(3-nitro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one

6-bromo-2-tert-butyl-3-[(3-nitro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126285250) has the molecular formula C22H23BrN4O4 and a molecular weight of 487.35 g/mol. Its IUPAC name is 6-bromo-2-tert-butyl-3-[(3-nitro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-tert-butyl-3-[(3-nitro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
PubChem CID126285250
Molecular FormulaC22H23BrN4O4
Molecular Weight487.35 g/mol
Exact Mass486.09
IUPAC Name6-bromo-2-tert-butyl-3-[(3-nitro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
SMILESCC(C)Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C22H23BrN4O4/c1-13(2)31-19-9-6-14(10-18(19)27(29)30)12-24-26-20(28)16-11-15(23)7-8-17(16)25-21(26)22(3,4)5/h6-13H,1-5H3
InChIKeyGPXVNWDABWCBON-UHFFFAOYSA-N
XLogP5.03
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.35
LogP ≤ 55.03
H-Bond Donors ≤ 50
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'}

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Related Compounds

ethyl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]acetate
CID 126299126
6-bromo-2-tert-butyl-3-[[3-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126298469
(2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoic acid
CID 126301691
6-bromo-2-tert-butyl-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126305730
methyl (2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate
CID 126306499
methyl (2S)-2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126281093
6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126318642
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one
CID 126288200
(2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid
CID 126310683
methyl (2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoate
CID 126287726
(2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoic acid
CID 126283243
propan-2-yl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetate
CID 126314380

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-tert-butyl-3-[(3-nitro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-tert-butyl-3-[(3-nitro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one (CID 126285250) is 6-bromo-2-tert-butyl-3-[(3-nitro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-tert-butyl-3-[(3-nitro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-tert-butyl-3-[(3-nitro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one is CC(C)Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-].
What is the InChIKey of 6-bromo-2-tert-butyl-3-[(3-nitro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is GPXVNWDABWCBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O4/c1-13(2)31-19-9-6-14(10-18(19)27(29)30)12-24-26-20(28)16-11-15(23)7-8-17(16)25-21(26)22(3,4)5/h6-13H,1-5H3.
What are the key properties of 6-bromo-2-tert-butyl-3-[(3-nitro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one?
6-bromo-2-tert-butyl-3-[(3-nitro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 487.35 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-tert-butyl-3-[(3-nitro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126285250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).