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

C20H17Br2N3O5 — CID 126298881

IUPAC(2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
SMILESCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1O[C@@H](C)C(=O)O
InChIInChI=1S/C20H17Br2N3O5/c1-10(20(27)28)30-18-15(22)6-12(7-17(18)29-3)9-23-25-11(2)24-16-5-4-13(21)8-14(16)19(25)26/h4-10H,1-3H3,(H,27,28)/t10-/m0/s1
InChIKeyFYKNPMSYHYYNKY-JTQLQIEISA-N
MW539.18 g/mol
LogP3.97
Rot. Bonds6

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

(2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid (PubChem CID 126298881) has the molecular formula C20H17Br2N3O5 and a molecular weight of 539.18 g/mol. Its IUPAC name is (2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
PubChem CID126298881
Molecular FormulaC20H17Br2N3O5
Molecular Weight539.18 g/mol
Exact Mass536.95
IUPAC Name(2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
SMILESCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1O[C@@H](C)C(=O)O
InChIInChI=1S/C20H17Br2N3O5/c1-10(20(27)28)30-18-15(22)6-12(7-17(18)29-3)9-23-25-11(2)24-16-5-4-13(21)8-14(16)19(25)26/h4-10H,1-3H3,(H,27,28)/t10-/m0/s1
InChIKeyFYKNPMSYHYYNKY-JTQLQIEISA-N
XLogP3.97
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.18
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126289490
(2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid
CID 126311396
(2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]propanoic acid
CID 126295858
(2R)-2-[2,3-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126314846
(2R)-2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126308632
(2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoic acid
CID 126297475
(2S)-2-[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoic acid
CID 126283389
(2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 126312068
6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126287380
(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-iodo-6-methoxyphenoxy]propanoate
CID 126314069
(2R)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid
CID 126280655

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid (CID 126298881) is (2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid is COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1O[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid?
The InChIKey is FYKNPMSYHYYNKY-JTQLQIEISA-N. The full InChI is InChI=1S/C20H17Br2N3O5/c1-10(20(27)28)30-18-15(22)6-12(7-17(18)29-3)9-23-25-11(2)24-16-5-4-13(21)8-14(16)19(25)26/h4-10H,1-3H3,(H,27,28)/t10-/m0/s1.
What are the key properties of (2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid?
(2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid has a molecular weight of 539.18 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126298881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).