[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate

C21H25N3O6 — CID 16542575

IUPAC[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCCn1c(N)c(C(=O)COC(=O)/C=C/c2ccccc2OCC)c(=O)n(C)c1=O
InChIInChI=1S/C21H25N3O6/c1-4-12-24-19(22)18(20(27)23(3)21(24)28)15(25)13-30-17(26)11-10-14-8-6-7-9-16(14)29-5-2/h6-11H,4-5,12-13,22H2,1-3H3/b11-10+
InChIKeyYGSNPCADLFUQLQ-ZHACJKMWSA-N
MW415.45 g/mol
LogP1.38
Rot. Bonds9

About [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate

[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate (PubChem CID 16542575) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
PubChem CID16542575
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Name[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCCn1c(N)c(C(=O)COC(=O)/C=C/c2ccccc2OCC)c(=O)n(C)c1=O
InChIInChI=1S/C21H25N3O6/c1-4-12-24-19(22)18(20(27)23(3)21(24)28)15(25)13-30-17(26)11-10-14-8-6-7-9-16(14)29-5-2/h6-11H,4-5,12-13,22H2,1-3H3/b11-10+
InChIKeyYGSNPCADLFUQLQ-ZHACJKMWSA-N
XLogP1.38
TPSA122.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.38
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-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 166435398
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] benzoate
CID 7868471
[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-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970615
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4-phenoxybenzoate
CID 16540826
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 8011633
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7555699
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-chlorobenzoate
CID 7838693
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 16527168
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 3302101
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] furan-2-carboxylate
CID 7814367
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 8523847

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate (CID 16542575) is [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate is CCCn1c(N)c(C(=O)COC(=O)/C=C/c2ccccc2OCC)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The InChIKey is YGSNPCADLFUQLQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-4-12-24-19(22)18(20(27)23(3)21(24)28)15(25)13-30-17(26)11-10-14-8-6-7-9-16(14)29-5-2/h6-11H,4-5,12-13,22H2,1-3H3/b11-10+.
What are the key properties of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate has a molecular weight of 415.45 g/mol, XLogP of 1.38, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 16542575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).