methyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate

C19H16IN3O5 — CID 126360680

IUPACmethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate
SMILESCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1I
InChIInChI=1S/C19H16IN3O5/c1-11(18(25)27-2)28-16-8-7-12(9-14(16)20)10-21-23-17(24)13-5-3-4-6-15(13)22-19(23)26/h3-11H,1-2H3,(H,22,26)/t11-/m1/s1
InChIKeyBZXQEFZXHOENIG-LLVKDONJSA-N
MW493.26 g/mol
LogP2.12
Rot. Bonds5

About methyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate

methyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate (PubChem CID 126360680) has the molecular formula C19H16IN3O5 and a molecular weight of 493.26 g/mol. Its IUPAC name is methyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate
PubChem CID126360680
Molecular FormulaC19H16IN3O5
Molecular Weight493.26 g/mol
Exact Mass493.01
IUPAC Namemethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate
SMILESCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1I
InChIInChI=1S/C19H16IN3O5/c1-11(18(25)27-2)28-16-8-7-12(9-14(16)20)10-21-23-17(24)13-5-3-4-6-15(13)22-19(23)26/h3-11H,1-2H3,(H,22,26)/t11-/m1/s1
InChIKeyBZXQEFZXHOENIG-LLVKDONJSA-N
XLogP2.12
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.26
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate with MolForge

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Related Compounds

methyl 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 5155452
ethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate
CID 126361531
(2S)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126348547
2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-phenylacetamide
CID 126358160
3-[(4-hydroxy-3-iodophenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3970196
methyl (2R)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126361967
methyl (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate
CID 126285593
methyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate
CID 126355770
methyl (2S)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate
CID 126360148
2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide
CID 126353823
ethyl (2S)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126350530
methyl (2R)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]propanoate
CID 126321775

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate?
The IUPAC name of methyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate (CID 126360680) is methyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate.
What is the SMILES notation for methyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate?
The canonical SMILES for methyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate is COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1I.
What is the InChIKey of methyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate?
The InChIKey is BZXQEFZXHOENIG-LLVKDONJSA-N. The full InChI is InChI=1S/C19H16IN3O5/c1-11(18(25)27-2)28-16-8-7-12(9-14(16)20)10-21-23-17(24)13-5-3-4-6-15(13)22-19(23)26/h3-11H,1-2H3,(H,22,26)/t11-/m1/s1.
What are the key properties of methyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate?
methyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate has a molecular weight of 493.26 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate is sourced from PubChem (CID 126360680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).