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

C19H16BrN3O4 — CID 126307034

IUPAC(2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C19H16BrN3O4/c1-11(19(25)26)27-15-6-3-13(4-7-15)10-21-23-12(2)22-17-8-5-14(20)9-16(17)18(23)24/h3-11H,1-2H3,(H,25,26)/t11-/m0/s1
InChIKeyATFFNSGVAHTRKV-NSHDSACASA-N
MW430.26 g/mol
LogP3.20
Rot. Bonds5

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

(2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid (PubChem CID 126307034) has the molecular formula C19H16BrN3O4 and a molecular weight of 430.26 g/mol. Its IUPAC name is (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
PubChem CID126307034
Molecular FormulaC19H16BrN3O4
Molecular Weight430.26 g/mol
Exact Mass429.03
IUPAC Name(2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C19H16BrN3O4/c1-11(19(25)26)27-15-6-3-13(4-7-15)10-21-23-12(2)22-17-8-5-14(20)9-16(17)18(23)24/h3-11H,1-2H3,(H,25,26)/t11-/m0/s1
InChIKeyATFFNSGVAHTRKV-NSHDSACASA-N
XLogP3.20
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 53.20
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-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126289490
(2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoic acid
CID 126297475
(2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]propanoic acid
CID 126295858
(2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126298881
6-bromo-3-[(4-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 137125807
6-bromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 135926154
(2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid
CID 126311396
(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
6-bromo-3-[(4-chlorophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 74406616
6-bromo-3-[(4-fluorophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126307039
(2S)-2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid
CID 126297125

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid (CID 126307034) is (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid is Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
The InChIKey is ATFFNSGVAHTRKV-NSHDSACASA-N. The full InChI is InChI=1S/C19H16BrN3O4/c1-11(19(25)26)27-15-6-3-13(4-7-15)10-21-23-12(2)22-17-8-5-14(20)9-16(17)18(23)24/h3-11H,1-2H3,(H,25,26)/t11-/m0/s1.
What are the key properties of (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
(2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid has a molecular weight of 430.26 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid is sourced from PubChem (CID 126307034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).