ethyl (2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate

C21H20BrN3O6 — CID 126358175

IUPACethyl (2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Br)cc1OC
InChIInChI=1S/C21H20BrN3O6/c1-4-30-20(27)12(2)31-18-13(9-14(22)10-17(18)29-3)11-23-25-19(26)15-7-5-6-8-16(15)24-21(25)28/h5-12H,4H2,1-3H3,(H,24,28)/t12-/m1/s1
InChIKeyWLRKFMHYNBXXPP-GFCCVEGCSA-N
MW490.31 g/mol
LogP2.67
Rot. Bonds7

About ethyl (2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate

ethyl (2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate (PubChem CID 126358175) has the molecular formula C21H20BrN3O6 and a molecular weight of 490.31 g/mol. Its IUPAC name is ethyl (2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
PubChem CID126358175
Molecular FormulaC21H20BrN3O6
Molecular Weight490.31 g/mol
Exact Mass489.05
IUPAC Nameethyl (2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Br)cc1OC
InChIInChI=1S/C21H20BrN3O6/c1-4-30-20(27)12(2)31-18-13(9-14(22)10-17(18)29-3)11-23-25-19(26)15-7-5-6-8-16(15)24-21(25)28/h5-12H,4H2,1-3H3,(H,24,28)/t12-/m1/s1
InChIKeyWLRKFMHYNBXXPP-GFCCVEGCSA-N
XLogP2.67
TPSA111.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.31
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126354804
methyl 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 5155452
ethyl (2S)-2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate
CID 126365963
3-[(5-bromo-2-methoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 5217285
ethyl (2S)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126350530
ethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate
CID 126361531
ethyl 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 3475424
(2S)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126361859
3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126348308
ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 3434324
3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3950270
ethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate
CID 126363566

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate?
The IUPAC name of ethyl (2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate (CID 126358175) is ethyl (2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate.
What is the SMILES notation for ethyl (2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate?
The canonical SMILES for ethyl (2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Br)cc1OC.
What is the InChIKey of ethyl (2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate?
The InChIKey is WLRKFMHYNBXXPP-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H20BrN3O6/c1-4-30-20(27)12(2)31-18-13(9-14(22)10-17(18)29-3)11-23-25-19(26)15-7-5-6-8-16(15)24-21(25)28/h5-12H,4H2,1-3H3,(H,24,28)/t12-/m1/s1.
What are the key properties of ethyl (2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate?
ethyl (2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate has a molecular weight of 490.31 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate is sourced from PubChem (CID 126358175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).