methyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate

C20H16BrCl2N3O4 — CID 126292009

IUPACmethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate
SMILESCOC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Cl
InChIInChI=1S/C20H16BrCl2N3O4/c1-10(20(28)29-3)30-18-15(22)6-12(7-16(18)23)9-24-26-11(2)25-17-5-4-13(21)8-14(17)19(26)27/h4-10H,1-3H3/t10-/m1/s1
InChIKeyOYHUGOLOJYBNRQ-SNVBAGLBSA-N
MW513.18 g/mol
LogP4.60
Rot. Bonds5

About methyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate

methyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate (PubChem CID 126292009) has the molecular formula C20H16BrCl2N3O4 and a molecular weight of 513.18 g/mol. Its IUPAC name is methyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate
PubChem CID126292009
Molecular FormulaC20H16BrCl2N3O4
Molecular Weight513.18 g/mol
Exact Mass510.97
IUPAC Namemethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate
SMILESCOC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Cl
InChIInChI=1S/C20H16BrCl2N3O4/c1-10(20(28)29-3)30-18-15(22)6-12(7-16(18)23)9-24-26-11(2)25-17-5-4-13(21)8-14(17)19(26)27/h4-10H,1-3H3/t10-/m1/s1
InChIKeyOYHUGOLOJYBNRQ-SNVBAGLBSA-N
XLogP4.60
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.18
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate with MolForge

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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
methyl (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate
CID 126314781
(2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]propanoic acid
CID 126295858
methyl (2R)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate
CID 126316306
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-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate
CID 126326269
(2S)-2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126289490
ethyl (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate
CID 126315309
ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate
CID 126289400
(2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126298881
ethyl (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate
CID 126314069
ethyl 2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetate
CID 126302166

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate?
The IUPAC name of methyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate (CID 126292009) is methyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate.
What is the SMILES notation for methyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate?
The canonical SMILES for methyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate is COC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Cl.
What is the InChIKey of methyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate?
The InChIKey is OYHUGOLOJYBNRQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H16BrCl2N3O4/c1-10(20(28)29-3)30-18-15(22)6-12(7-16(18)23)9-24-26-11(2)25-17-5-4-13(21)8-14(17)19(26)27/h4-10H,1-3H3/t10-/m1/s1.
What are the key properties of methyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate?
methyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate has a molecular weight of 513.18 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate is sourced from PubChem (CID 126292009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).