[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenylpropanoate

C17H19N3O5 — CID 2363935

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenylpropanoate
SMILESCn1c(N)c(C(=O)COC(=O)CCc2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C17H19N3O5/c1-19-15(18)14(16(23)20(2)17(19)24)12(21)10-25-13(22)9-8-11-6-4-3-5-7-11/h3-7H,8-10,18H2,1-2H3
InChIKeyGWHLOWNOWQQEOQ-UHFFFAOYSA-N
MW345.36 g/mol
LogP0.02
Rot. Bonds6

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenylpropanoate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenylpropanoate (PubChem CID 2363935) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenylpropanoate
PubChem CID2363935
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenylpropanoate
SMILESCn1c(N)c(C(=O)COC(=O)CCc2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C17H19N3O5/c1-19-15(18)14(16(23)20(2)17(19)24)12(21)10-25-13(22)9-8-11-6-4-3-5-7-11/h3-7H,8-10,18H2,1-2H3
InChIKeyGWHLOWNOWQQEOQ-UHFFFAOYSA-N
XLogP0.02
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenylpropanoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenylpropanoate (CID 2363935) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenylpropanoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenylpropanoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenylpropanoate is Cn1c(N)c(C(=O)COC(=O)CCc2ccccc2)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenylpropanoate?
The InChIKey is GWHLOWNOWQQEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-19-15(18)14(16(23)20(2)17(19)24)12(21)10-25-13(22)9-8-11-6-4-3-5-7-11/h3-7H,8-10,18H2,1-2H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenylpropanoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenylpropanoate has a molecular weight of 345.36 g/mol, XLogP of 0.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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] 3-phenylpropanoate is sourced from PubChem (CID 2363935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).