ethyl 2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate

C21H22N4O5 — CID 3556532

IUPACethyl 2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(N(C)C)ccc1C=Nn1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C21H22N4O5/c1-4-29-19(26)13-30-18-11-15(24(2)3)10-9-14(18)12-22-25-20(27)16-7-5-6-8-17(16)23-21(25)28/h5-12H,4,13H2,1-3H3,(H,23,28)
InChIKeyQOANIQLSSUGDLM-UHFFFAOYSA-N
MW410.43 g/mol
LogP1.58
Rot. Bonds7

About ethyl 2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate

ethyl 2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate (PubChem CID 3556532) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is ethyl 2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate
PubChem CID3556532
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Nameethyl 2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(N(C)C)ccc1C=Nn1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C21H22N4O5/c1-4-29-19(26)13-30-18-11-15(24(2)3)10-9-14(18)12-22-25-20(27)16-7-5-6-8-17(16)23-21(25)28/h5-12H,4,13H2,1-3H3,(H,23,28)
InChIKeyQOANIQLSSUGDLM-UHFFFAOYSA-N
XLogP1.58
TPSA105.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.58
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

ethyl 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 3475424
2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
CID 126358770
ethyl 2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]acetate
CID 126296023
ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate
CID 3993496
3-[[2-[(2,4-dichlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4558111
3-[(4,5-diethoxy-2-methylphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3897658
2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetic acid
CID 4026684
3-[(2,4-dimethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 4302099
ethyl 2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
CID 3358706
3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3950270
methyl 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetate
CID 4224449
ethyl (2S)-2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate
CID 126365963

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate (CID 3556532) is ethyl 2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate is CCOC(=O)COc1cc(N(C)C)ccc1C=Nn1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of ethyl 2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate?
The InChIKey is QOANIQLSSUGDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-4-29-19(26)13-30-18-11-15(24(2)3)10-9-14(18)12-22-25-20(27)16-7-5-6-8-17(16)23-21(25)28/h5-12H,4,13H2,1-3H3,(H,23,28).
What are the key properties of ethyl 2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate?
ethyl 2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate has a molecular weight of 410.43 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate is sourced from PubChem (CID 3556532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).