[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate

C19H21N3O6 — CID 16580581

IUPAC[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
SMILESCOc1cccc(CNC(=O)COC(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)c1
InChIInChI=1S/C19H21N3O6/c1-21-11-14(18(25)22(2)19(21)26)7-8-17(24)28-12-16(23)20-10-13-5-4-6-15(9-13)27-3/h4-9,11H,10,12H2,1-3H3,(H,20,23)/b8-7+
InChIKeyLHWQFGVTRHWTLH-BQYQJAHWSA-N
MW387.39 g/mol
LogP-0.03
Rot. Bonds7

About [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate

[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate (PubChem CID 16580581) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
PubChem CID16580581
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
SMILESCOc1cccc(CNC(=O)COC(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)c1
InChIInChI=1S/C19H21N3O6/c1-21-11-14(18(25)22(2)19(21)26)7-8-17(24)28-12-16(23)20-10-13-5-4-6-15(9-13)27-3/h4-9,11H,10,12H2,1-3H3,(H,20,23)/b8-7+
InChIKeyLHWQFGVTRHWTLH-BQYQJAHWSA-N
XLogP-0.03
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 71823217
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022268
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996518
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2542409
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] benzoate
CID 7514894
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675189
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 24579203
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7850324
2-chloro-N-[(3-methoxyphenyl)methyl]acetamide
CID 4839545
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 2352329
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 7776937
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607784

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate (CID 16580581) is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate.
What is the SMILES notation for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The canonical SMILES for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate is COc1cccc(CNC(=O)COC(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)c1.
What is the InChIKey of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The InChIKey is LHWQFGVTRHWTLH-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-21-11-14(18(25)22(2)19(21)26)7-8-17(24)28-12-16(23)20-10-13-5-4-6-15(9-13)27-3/h4-9,11H,10,12H2,1-3H3,(H,20,23)/b8-7+.
What are the key properties of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate has a molecular weight of 387.39 g/mol, XLogP of -0.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate is sourced from PubChem (CID 16580581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).