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

C14H21N3O4 — CID 135995613

IUPACethyl 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)CCc1c(C)nc(C)[nH]c1=O
InChIInChI=1S/C14H21N3O4/c1-4-21-13(19)7-8-15-12(18)6-5-11-9(2)16-10(3)17-14(11)20/h4-8H2,1-3H3,(H,15,18)(H,16,17,20)
InChIKeyIDKLAYDIXQREPL-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.39
Rot. Bonds7

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

ethyl 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]propanoate (PubChem CID 135995613) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]propanoate
PubChem CID135995613
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Nameethyl 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)CCc1c(C)nc(C)[nH]c1=O
InChIInChI=1S/C14H21N3O4/c1-4-21-13(19)7-8-15-12(18)6-5-11-9(2)16-10(3)17-14(11)20/h4-8H2,1-3H3,(H,15,18)(H,16,17,20)
InChIKeyIDKLAYDIXQREPL-UHFFFAOYSA-N
XLogP0.39
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]propanoate?
The IUPAC name of ethyl 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]propanoate (CID 135995613) is ethyl 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]propanoate.
What is the SMILES notation for ethyl 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]propanoate?
The canonical SMILES for ethyl 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]propanoate is CCOC(=O)CCNC(=O)CCc1c(C)nc(C)[nH]c1=O.
What is the InChIKey of ethyl 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]propanoate?
The InChIKey is IDKLAYDIXQREPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-4-21-13(19)7-8-15-12(18)6-5-11-9(2)16-10(3)17-14(11)20/h4-8H2,1-3H3,(H,15,18)(H,16,17,20).
What are the key properties of ethyl 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]propanoate?
ethyl 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]propanoate has a molecular weight of 295.34 g/mol, XLogP of 0.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]propanoate is sourced from PubChem (CID 135995613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).