[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate

C18H19N3O6 — CID 6086511

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1
InChIInChI=1S/C18H19N3O6/c1-20-16(19)15(17(24)21(2)18(20)25)13(22)10-27-14(23)8-7-11-5-4-6-12(9-11)26-3/h4-9H,10,19H2,1-3H3/b8-7+
InChIKeyYWHBBBLMRFFIBX-BQYQJAHWSA-N
MW373.37 g/mol
LogP0.11
Rot. Bonds6

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 6086511) has the molecular formula C18H19N3O6 and a molecular weight of 373.37 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
PubChem CID6086511
Molecular FormulaC18H19N3O6
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1
InChIInChI=1S/C18H19N3O6/c1-20-16(19)15(17(24)21(2)18(20)25)13(22)10-27-14(23)8-7-11-5-4-6-12(9-11)26-3/h4-9H,10,19H2,1-3H3/b8-7+
InChIKeyYWHBBBLMRFFIBX-BQYQJAHWSA-N
XLogP0.11
TPSA122.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 3302101
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 3652885
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 46675197
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 3342102
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8605041
[2-(dimethylamino)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 5238493
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2542439
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8650975
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenoxybenzoate
CID 2469228
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705131
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2410558

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (CID 6086511) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is YWHBBBLMRFFIBX-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H19N3O6/c1-20-16(19)15(17(24)21(2)18(20)25)13(22)10-27-14(23)8-7-11-5-4-6-12(9-11)26-3/h4-9H,10,19H2,1-3H3/b8-7+.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 373.37 g/mol, XLogP of 0.11, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 6086511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).