2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetic acid

C19H16BrN3O6 — CID 4026684

IUPAC2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(Br)cc1OCC(=O)O
InChIInChI=1S/C19H16BrN3O6/c1-2-28-15-7-11(13(20)8-16(15)29-10-17(24)25)9-21-23-18(26)12-5-3-4-6-14(12)22-19(23)27/h3-9H,2,10H2,1H3,(H,22,27)(H,24,25)
InChIKeyOLULZNZPGJQOFR-UHFFFAOYSA-N
MW462.26 g/mol
LogP2.20
Rot. Bonds7

About 2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetic acid

2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetic acid (PubChem CID 4026684) has the molecular formula C19H16BrN3O6 and a molecular weight of 462.26 g/mol. Its IUPAC name is 2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetic acid
PubChem CID4026684
Molecular FormulaC19H16BrN3O6
Molecular Weight462.26 g/mol
Exact Mass461.02
IUPAC Name2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(Br)cc1OCC(=O)O
InChIInChI=1S/C19H16BrN3O6/c1-2-28-15-7-11(13(20)8-16(15)29-10-17(24)25)9-21-23-18(26)12-5-3-4-6-14(12)22-19(23)27/h3-9H,2,10H2,1H3,(H,22,27)(H,24,25)
InChIKeyOLULZNZPGJQOFR-UHFFFAOYSA-N
XLogP2.20
TPSA122.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.26
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate
CID 126365963
3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126367803
3-[(4,5-diethoxy-2-methylphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3897658
3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3950270
ethyl 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 3475424
2-[2,3-dibromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide
CID 126357423
3-[(2-ethoxynaphthalen-1-yl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3293662
(2S)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126361859
3-[(3-bromo-4-butan-2-yloxy-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3938367
3-[(3,4-diethoxy-5-iodophenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 5137683
2-[5-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-phenylacetamide
CID 126300460
ethyl 2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 3556532

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetic acid (CID 4026684) is 2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetic acid is CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(Br)cc1OCC(=O)O.
What is the InChIKey of 2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetic acid?
The InChIKey is OLULZNZPGJQOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O6/c1-2-28-15-7-11(13(20)8-16(15)29-10-17(24)25)9-21-23-18(26)12-5-3-4-6-14(12)22-19(23)27/h3-9H,2,10H2,1H3,(H,22,27)(H,24,25).
What are the key properties of 2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetic acid?
2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetic acid has a molecular weight of 462.26 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 4026684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).