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

C12H17N3O5 — CID 47257616

IUPACethyl 2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]acetate
SMILESCCOC(=O)CNC(=O)CCc1c(C)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H17N3O5/c1-3-20-10(17)6-13-9(16)5-4-8-7(2)14-12(19)15-11(8)18/h3-6H2,1-2H3,(H,13,16)(H2,14,15,18,19)
InChIKeyIRLSRHGCRIKACY-UHFFFAOYSA-N
MW283.28 g/mol
LogP-1.02
Rot. Bonds6

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

ethyl 2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]acetate (PubChem CID 47257616) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is ethyl 2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]acetate
PubChem CID47257616
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Nameethyl 2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]acetate
SMILESCCOC(=O)CNC(=O)CCc1c(C)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H17N3O5/c1-3-20-10(17)6-13-9(16)5-4-8-7(2)14-12(19)15-11(8)18/h3-6H2,1-2H3,(H,13,16)(H2,14,15,18,19)
InChIKeyIRLSRHGCRIKACY-UHFFFAOYSA-N
XLogP-1.02
TPSA121.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-1.02
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]acetate?
The IUPAC name of ethyl 2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]acetate (CID 47257616) is ethyl 2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]acetate.
What is the SMILES notation for ethyl 2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]acetate?
The canonical SMILES for ethyl 2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]acetate is CCOC(=O)CNC(=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]acetate?
The InChIKey is IRLSRHGCRIKACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-3-20-10(17)6-13-9(16)5-4-8-7(2)14-12(19)15-11(8)18/h3-6H2,1-2H3,(H,13,16)(H2,14,15,18,19).
What are the key properties of ethyl 2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]acetate?
ethyl 2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]acetate has a molecular weight of 283.28 g/mol, XLogP of -1.02, 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]acetate is sourced from PubChem (CID 47257616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).