ethyl 2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoate

C13H19N3O5 — CID 47494466

IUPACethyl 2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoate
SMILESCCOC(=O)C(C)NC(=O)CCc1c(C)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H19N3O5/c1-4-21-12(19)8(3)14-10(17)6-5-9-7(2)15-13(20)16-11(9)18/h8H,4-6H2,1-3H3,(H,14,17)(H2,15,16,18,20)
InChIKeyPCYZJESKVUSPDM-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.63
Rot. Bonds6

About ethyl 2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoate

ethyl 2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoate (PubChem CID 47494466) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is ethyl 2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoate
PubChem CID47494466
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Nameethyl 2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoate
SMILESCCOC(=O)C(C)NC(=O)CCc1c(C)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H19N3O5/c1-4-21-12(19)8(3)14-10(17)6-5-9-7(2)15-13(20)16-11(9)18/h8H,4-6H2,1-3H3,(H,14,17)(H2,15,16,18,20)
InChIKeyPCYZJESKVUSPDM-UHFFFAOYSA-N
XLogP-0.63
TPSA121.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoate?
The IUPAC name of ethyl 2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoate (CID 47494466) is ethyl 2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoate.
What is the SMILES notation for ethyl 2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoate?
The canonical SMILES for ethyl 2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoate is CCOC(=O)C(C)NC(=O)CCc1c(C)[nH]c(=O)[nH]c1=O.
What is the InChIKey of ethyl 2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoate?
The InChIKey is PCYZJESKVUSPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-4-21-12(19)8(3)14-10(17)6-5-9-7(2)15-13(20)16-11(9)18/h8H,4-6H2,1-3H3,(H,14,17)(H2,15,16,18,20).
What are the key properties of ethyl 2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoate?
ethyl 2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoate has a molecular weight of 297.31 g/mol, XLogP of -0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoate is sourced from PubChem (CID 47494466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).