(2S)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid

C18H14BrN3O5 — CID 126361859

IUPAC(2S)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
SMILESC[C@H](Oc1ccc(Br)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O)C(=O)O
InChIInChI=1S/C18H14BrN3O5/c1-10(17(24)25)27-15-7-6-12(19)8-11(15)9-20-22-16(23)13-4-2-3-5-14(13)21-18(22)26/h2-10H,1H3,(H,21,26)(H,24,25)/t10-/m0/s1
InChIKeyHZGLGESUNKPHCH-JTQLQIEISA-N
MW432.23 g/mol
LogP2.19
Rot. Bonds5

About (2S)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid

(2S)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid (PubChem CID 126361859) has the molecular formula C18H14BrN3O5 and a molecular weight of 432.23 g/mol. Its IUPAC name is (2S)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
PubChem CID126361859
Molecular FormulaC18H14BrN3O5
Molecular Weight432.23 g/mol
Exact Mass431.01
IUPAC Name(2S)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
SMILESC[C@H](Oc1ccc(Br)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O)C(=O)O
InChIInChI=1S/C18H14BrN3O5/c1-10(17(24)25)27-15-7-6-12(19)8-11(15)9-20-22-16(23)13-4-2-3-5-14(13)21-18(22)26/h2-10H,1H3,(H,21,26)(H,24,25)/t10-/m0/s1
InChIKeyHZGLGESUNKPHCH-JTQLQIEISA-N
XLogP2.19
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.23
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid with MolForge

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Related Compounds

methyl 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 5155452
(2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126354804
3-[(5-bromo-2-methoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 5217285
3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3950270
(2S)-2-[2-bromo-4-chloro-6-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126360886
(2S)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126348547
ethyl 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 3475424
(2R)-2-[4-bromo-2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126280377
(2S)-2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126301463
ethyl (2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
CID 126358175
2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 5109797
(2R)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126349721

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid (CID 126361859) is (2S)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid is C[C@H](Oc1ccc(Br)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O)C(=O)O.
What is the InChIKey of (2S)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
The InChIKey is HZGLGESUNKPHCH-JTQLQIEISA-N. The full InChI is InChI=1S/C18H14BrN3O5/c1-10(17(24)25)27-15-7-6-12(19)8-11(15)9-20-22-16(23)13-4-2-3-5-14(13)21-18(22)26/h2-10H,1H3,(H,21,26)(H,24,25)/t10-/m0/s1.
What are the key properties of (2S)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
(2S)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid has a molecular weight of 432.23 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid is sourced from PubChem (CID 126361859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).