(2S)-2-[2-bromo-4-chloro-6-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid

C18H13BrClN3O5 — CID 126360886

IUPAC(2S)-2-[2-bromo-4-chloro-6-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
SMILESC[C@H](Oc1c(Br)cc(Cl)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O)C(=O)O
InChIInChI=1S/C18H13BrClN3O5/c1-9(17(25)26)28-15-10(6-11(20)7-13(15)19)8-21-23-16(24)12-4-2-3-5-14(12)22-18(23)27/h2-9H,1H3,(H,22,27)(H,25,26)/t9-/m0/s1
InChIKeyCGBZLKVTXRJWMF-VIFPVBQESA-N
MW466.68 g/mol
LogP2.84
Rot. Bonds5

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

(2S)-2-[2-bromo-4-chloro-6-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid (PubChem CID 126360886) has the molecular formula C18H13BrClN3O5 and a molecular weight of 466.68 g/mol. Its IUPAC name is (2S)-2-[2-bromo-4-chloro-6-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-bromo-4-chloro-6-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
PubChem CID126360886
Molecular FormulaC18H13BrClN3O5
Molecular Weight466.68 g/mol
Exact Mass464.97
IUPAC Name(2S)-2-[2-bromo-4-chloro-6-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
SMILESC[C@H](Oc1c(Br)cc(Cl)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O)C(=O)O
InChIInChI=1S/C18H13BrClN3O5/c1-9(17(25)26)28-15-10(6-11(20)7-13(15)19)8-21-23-16(24)12-4-2-3-5-14(12)22-18(23)27/h2-9H,1H3,(H,22,27)(H,25,26)/t9-/m0/s1
InChIKeyCGBZLKVTXRJWMF-VIFPVBQESA-N
XLogP2.84
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.68
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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
(2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126354804
(2S)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126361859
3-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 135613701
(2S)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126348547
3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126348308
(2S)-2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid
CID 126316099
methyl 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 4567657
2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid
CID 3914786
3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126355917
methyl 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 5155452

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-bromo-4-chloro-6-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-bromo-4-chloro-6-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid (CID 126360886) is (2S)-2-[2-bromo-4-chloro-6-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-bromo-4-chloro-6-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-bromo-4-chloro-6-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid is C[C@H](Oc1c(Br)cc(Cl)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O)C(=O)O.
What is the InChIKey of (2S)-2-[2-bromo-4-chloro-6-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
The InChIKey is CGBZLKVTXRJWMF-VIFPVBQESA-N. The full InChI is InChI=1S/C18H13BrClN3O5/c1-9(17(25)26)28-15-10(6-11(20)7-13(15)19)8-21-23-16(24)12-4-2-3-5-14(12)22-18(23)27/h2-9H,1H3,(H,22,27)(H,25,26)/t9-/m0/s1.
What are the key properties of (2S)-2-[2-bromo-4-chloro-6-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
(2S)-2-[2-bromo-4-chloro-6-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid has a molecular weight of 466.68 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-bromo-4-chloro-6-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid is sourced from PubChem (CID 126360886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).