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

C23H23N3O5S — CID 166435398

IUPAC[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
SMILESCCCn1c(N)c(C(=O)COC(=O)/C=C/c2ccc(-c3ccccc3)s2)c(=O)n(C)c1=O
InChIInChI=1S/C23H23N3O5S/c1-3-13-26-21(24)20(22(29)25(2)23(26)30)17(27)14-31-19(28)12-10-16-9-11-18(32-16)15-7-5-4-6-8-15/h4-12H,3,13-14,24H2,1-2H3/b12-10+
InChIKeyGZDSYGZEQVRSJY-ZRDIBKRKSA-N
MW453.52 g/mol
LogP2.71
Rot. Bonds8

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

[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate (PubChem CID 166435398) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
PubChem CID166435398
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
SMILESCCCn1c(N)c(C(=O)COC(=O)/C=C/c2ccc(-c3ccccc3)s2)c(=O)n(C)c1=O
InChIInChI=1S/C23H23N3O5S/c1-3-13-26-21(24)20(22(29)25(2)23(26)30)17(27)14-31-19(28)12-10-16-9-11-18(32-16)15-7-5-4-6-8-15/h4-12H,3,13-14,24H2,1-2H3/b12-10+
InChIKeyGZDSYGZEQVRSJY-ZRDIBKRKSA-N
XLogP2.71
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.71
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-(2-ethoxyphenyl)prop-2-enoate
CID 16542575
[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-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-chlorobenzoate
CID 7775795
[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] (2R)-2-phenoxybutanoate
CID 7555699
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-fluorobenzoate
CID 7864226
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 8523847
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 3342102
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8650239
[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] 4-phenylmethoxybenzoate
CID 16503874

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-(5-phenylthiophen-2-yl)prop-2-enoate?
The IUPAC name of [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) is [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)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-(5-phenylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate is CCCn1c(N)c(C(=O)COC(=O)/C=C/c2ccc(-c3ccccc3)s2)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-(5-phenylthiophen-2-yl)prop-2-enoate?
The InChIKey is GZDSYGZEQVRSJY-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-3-13-26-21(24)20(22(29)25(2)23(26)30)17(27)14-31-19(28)12-10-16-9-11-18(32-16)15-7-5-4-6-8-15/h4-12H,3,13-14,24H2,1-2H3/b12-10+.
What are the key properties of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate has a molecular weight of 453.52 g/mol, XLogP of 2.71, 8 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-(5-phenylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 166435398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).