(2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid

C22H21BrN4O6 — CID 126310683

IUPAC(2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid
SMILESC[C@@H](Oc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C22H21BrN4O6/c1-12(20(29)30)33-18-13(6-5-7-17(18)27(31)32)11-24-26-19(28)15-10-14(23)8-9-16(15)25-21(26)22(2,3)4/h5-12H,1-4H3,(H,29,30)/t12-/m1/s1
InChIKeyLKUWOFJIOUCDCF-GFCCVEGCSA-N
MW517.34 g/mol
LogP4.10
Rot. Bonds6

About (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid

(2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid (PubChem CID 126310683) has the molecular formula C22H21BrN4O6 and a molecular weight of 517.34 g/mol. Its IUPAC name is (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid
PubChem CID126310683
Molecular FormulaC22H21BrN4O6
Molecular Weight517.34 g/mol
Exact Mass516.06
IUPAC Name(2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid
SMILESC[C@@H](Oc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C22H21BrN4O6/c1-12(20(29)30)33-18-13(6-5-7-17(18)27(31)32)11-24-26-19(28)15-10-14(23)8-9-16(15)25-21(26)22(2,3)4/h5-12H,1-4H3,(H,29,30)/t12-/m1/s1
InChIKeyLKUWOFJIOUCDCF-GFCCVEGCSA-N
XLogP4.10
TPSA136.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.34
LogP ≤ 54.10
H-Bond Donors ≤ 51
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

ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126293302
(2S)-2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid
CID 126297125
(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-[[2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126311744
(2S)-2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126301463
methyl (2S)-2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126281093
(2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 126312068
methyl (2S)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
CID 126281862
methyl (2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate
CID 126306499
6-bromo-2-tert-butyl-3-[(3-nitro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126285250
2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide
CID 126302704
6-bromo-2-tert-butyl-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126290377

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid?
The IUPAC name of (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid (CID 126310683) is (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid is C[C@@H](Oc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid?
The InChIKey is LKUWOFJIOUCDCF-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H21BrN4O6/c1-12(20(29)30)33-18-13(6-5-7-17(18)27(31)32)11-24-26-19(28)15-10-14(23)8-9-16(15)25-21(26)22(2,3)4/h5-12H,1-4H3,(H,29,30)/t12-/m1/s1.
What are the key properties of (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid?
(2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid has a molecular weight of 517.34 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid is sourced from PubChem (CID 126310683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).