[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenyl] 2-bromo-2-methylpropanoate

C22H23BrN2O5 — CID 155528992

IUPAC[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenyl] 2-bromo-2-methylpropanoate
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OC(=O)C(C)(C)Br)c(C)c3)nc2c1
InChIInChI=1S/C22H23BrN2O5/c1-11-7-13(8-12(2)18(11)30-21(27)22(3,4)23)19-24-15-9-14(28-5)10-16(29-6)17(15)20(26)25-19/h7-10H,1-6H3,(H,24,25,26)
InChIKeyNEJWWIWBSDLGOU-UHFFFAOYSA-N
MW475.34 g/mol
LogP4.30
Rot. Bonds5

About [4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenyl] 2-bromo-2-methylpropanoate

[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenyl] 2-bromo-2-methylpropanoate (PubChem CID 155528992) has the molecular formula C22H23BrN2O5 and a molecular weight of 475.34 g/mol. Its IUPAC name is [4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenyl] 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenyl] 2-bromo-2-methylpropanoate
PubChem CID155528992
Molecular FormulaC22H23BrN2O5
Molecular Weight475.34 g/mol
Exact Mass474.08
IUPAC Name[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenyl] 2-bromo-2-methylpropanoate
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OC(=O)C(C)(C)Br)c(C)c3)nc2c1
InChIInChI=1S/C22H23BrN2O5/c1-11-7-13(8-12(2)18(11)30-21(27)22(3,4)23)19-24-15-9-14(28-5)10-16(29-6)17(15)20(26)25-19/h7-10H,1-6H3,(H,24,25,26)
InChIKeyNEJWWIWBSDLGOU-UHFFFAOYSA-N
XLogP4.30
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

Apabetalone
CID 135564749
2-(3,5-Dimethyl-4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-5,7-dimethoxyquinazolin-4(3h)-one
CID 135567084
2-(4-hydroxy-3,5-dimethylphenyl)-5,7-dimethoxyquinazolin-4(3H)-one
CID 135566881
Adtl-bpi1901
CID 168297966
[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 148251486
[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenyl] 2-bromo-2-methylpropanoate
CID 155517447
(E)-3-[4-[[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 137635150
5-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenoxy]-N-hydroxypentanamide
CID 137637909
(E)-3-[4-[[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 137644994
5-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]-N-hydroxypentanamide
CID 137650342
6-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenoxy]-N-hydroxyhexanamide
CID 137653661
6-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]-N-hydroxyhexanamide
CID 137655272

Frequently Asked Questions

What is the IUPAC name of [4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenyl] 2-bromo-2-methylpropanoate?
The IUPAC name of [4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenyl] 2-bromo-2-methylpropanoate (CID 155528992) is [4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenyl] 2-bromo-2-methylpropanoate.
What is the SMILES notation for [4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenyl] 2-bromo-2-methylpropanoate?
The canonical SMILES for [4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenyl] 2-bromo-2-methylpropanoate is COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OC(=O)C(C)(C)Br)c(C)c3)nc2c1.
What is the InChIKey of [4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenyl] 2-bromo-2-methylpropanoate?
The InChIKey is NEJWWIWBSDLGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O5/c1-11-7-13(8-12(2)18(11)30-21(27)22(3,4)23)19-24-15-9-14(28-5)10-16(29-6)17(15)20(26)25-19/h7-10H,1-6H3,(H,24,25,26).
What are the key properties of [4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenyl] 2-bromo-2-methylpropanoate?
[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenyl] 2-bromo-2-methylpropanoate has a molecular weight of 475.34 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenyl] 2-bromo-2-methylpropanoate is sourced from PubChem (CID 155528992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).