(2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]propanoic acid

C19H14Br2ClN3O4 — CID 126295858

IUPAC(2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]propanoic acid
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@@H](C)C(=O)O)c(Br)c1
InChIInChI=1S/C19H14Br2ClN3O4/c1-9(19(27)28)29-17-14(21)5-11(6-15(17)22)8-23-25-10(2)24-16-4-3-12(20)7-13(16)18(25)26/h3-9H,1-2H3,(H,27,28)/t9-/m0/s1
InChIKeyOKUJBDUZXYMPBD-VIFPVBQESA-N
MW543.60 g/mol
LogP4.62
Rot. Bonds5

About (2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]propanoic acid

(2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]propanoic acid (PubChem CID 126295858) has the molecular formula C19H14Br2ClN3O4 and a molecular weight of 543.60 g/mol. Its IUPAC name is (2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]propanoic acid
PubChem CID126295858
Molecular FormulaC19H14Br2ClN3O4
Molecular Weight543.60 g/mol
Exact Mass540.90
IUPAC Name(2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]propanoic acid
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@@H](C)C(=O)O)c(Br)c1
InChIInChI=1S/C19H14Br2ClN3O4/c1-9(19(27)28)29-17-14(21)5-11(6-15(17)22)8-23-25-10(2)24-16-4-3-12(20)7-13(16)18(25)26/h3-9H,1-2H3,(H,27,28)/t9-/m0/s1
InChIKeyOKUJBDUZXYMPBD-VIFPVBQESA-N
XLogP4.62
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoic acid
CID 126297475
(2S)-2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126289490
(2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126298881
methyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate
CID 126292009
ethyl 2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetate
CID 126302166
(2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126307034
ethyl (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate
CID 126300604
methyl (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate
CID 126314781
6-bromo-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126288143
(2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid
CID 126311396
(2S)-2-[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoic acid
CID 126283389
(2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoic acid
CID 126302177

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]propanoic acid (CID 126295858) is (2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]propanoic acid is Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@@H](C)C(=O)O)c(Br)c1.
What is the InChIKey of (2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]propanoic acid?
The InChIKey is OKUJBDUZXYMPBD-VIFPVBQESA-N. The full InChI is InChI=1S/C19H14Br2ClN3O4/c1-9(19(27)28)29-17-14(21)5-11(6-15(17)22)8-23-25-10(2)24-16-4-3-12(20)7-13(16)18(25)26/h3-9H,1-2H3,(H,27,28)/t9-/m0/s1.
What are the key properties of (2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]propanoic acid?
(2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]propanoic acid has a molecular weight of 543.60 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]propanoic acid is sourced from PubChem (CID 126295858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).