(2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid

C19H16BrN3O6 — CID 126354804

IUPAC(2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
SMILESCOc1cc(Br)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1O[C@H](C)C(=O)O
InChIInChI=1S/C19H16BrN3O6/c1-10(18(25)26)29-16-11(7-12(20)8-15(16)28-2)9-21-23-17(24)13-5-3-4-6-14(13)22-19(23)27/h3-10H,1-2H3,(H,22,27)(H,25,26)/t10-/m1/s1
InChIKeyQHMDINGPFIMSCF-SNVBAGLBSA-N
MW462.26 g/mol
LogP2.19
Rot. Bonds6

About (2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid

(2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid (PubChem CID 126354804) has the molecular formula C19H16BrN3O6 and a molecular weight of 462.26 g/mol. Its IUPAC name is (2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
PubChem CID126354804
Molecular FormulaC19H16BrN3O6
Molecular Weight462.26 g/mol
Exact Mass461.02
IUPAC Name(2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
SMILESCOc1cc(Br)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1O[C@H](C)C(=O)O
InChIInChI=1S/C19H16BrN3O6/c1-10(18(25)26)29-16-11(7-12(20)8-15(16)28-2)9-21-23-17(24)13-5-3-4-6-14(13)22-19(23)27/h3-10H,1-2H3,(H,22,27)(H,25,26)/t10-/m1/s1
InChIKeyQHMDINGPFIMSCF-SNVBAGLBSA-N
XLogP2.19
TPSA122.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.26
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethyl (2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
CID 126358175
(2S)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126361859
(2S)-2-[2-bromo-4-chloro-6-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126360886
3-[(5-bromo-2-methoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 5217285
methyl 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 5155452
(2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoic acid
CID 126370748
(2R)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126349721
2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 5109797
3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126348308
2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide
CID 126363787
(2R)-2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126341629
3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3950270

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid?
The IUPAC name of (2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid (CID 126354804) is (2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid is COc1cc(Br)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1O[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid?
The InChIKey is QHMDINGPFIMSCF-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H16BrN3O6/c1-10(18(25)26)29-16-11(7-12(20)8-15(16)28-2)9-21-23-17(24)13-5-3-4-6-14(13)22-19(23)27/h3-10H,1-2H3,(H,22,27)(H,25,26)/t10-/m1/s1.
What are the key properties of (2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid?
(2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid has a molecular weight of 462.26 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126354804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).