[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] propanoate

C17H19N3O5 — CID 2112806

IUPAC[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C17H19N3O5/c1-3-13(22)25-10-12(21)14-15(18)20(17(24)19(2)16(14)23)9-11-7-5-4-6-8-11/h4-8H,3,9-10,18H2,1-2H3
InChIKeyKVPUBUPWRFRTQE-UHFFFAOYSA-N
MW345.36 g/mol
LogP0.31
Rot. Bonds6

About [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] propanoate

[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] propanoate (PubChem CID 2112806) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] propanoate.

Molecular Properties

Compound Name[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] propanoate
PubChem CID2112806
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C17H19N3O5/c1-3-13(22)25-10-12(21)14-15(18)20(17(24)19(2)16(14)23)9-11-7-5-4-6-8-11/h4-8H,3,9-10,18H2,1-2H3
InChIKeyKVPUBUPWRFRTQE-UHFFFAOYSA-N
XLogP0.31
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 ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] propanoate?
The IUPAC name of [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] propanoate (CID 2112806) is [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] propanoate.
What is the SMILES notation for [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] propanoate?
The canonical SMILES for [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] propanoate is CCC(=O)OCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O.
What is the InChIKey of [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] propanoate?
The InChIKey is KVPUBUPWRFRTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-3-13(22)25-10-12(21)14-15(18)20(17(24)19(2)16(14)23)9-11-7-5-4-6-8-11/h4-8H,3,9-10,18H2,1-2H3.
What are the key properties of [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] propanoate?
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] propanoate has a molecular weight of 345.36 g/mol, XLogP of 0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] propanoate is sourced from PubChem (CID 2112806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).