ethyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]acetate

C13H19N3O5 — CID 61022444

IUPACethyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(=O)Cc1cc(=O)[nH]c(=O)[nH]1)C(C)C
InChIInChI=1S/C13H19N3O5/c1-4-21-12(19)7-16(8(2)3)11(18)6-9-5-10(17)15-13(20)14-9/h5,8H,4,6-7H2,1-3H3,(H2,14,15,17,20)
InChIKeyYIBHGXDXKPSHIP-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.59
Rot. Bonds6

About ethyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]acetate

ethyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]acetate (PubChem CID 61022444) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is ethyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]acetate
PubChem CID61022444
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Nameethyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(=O)Cc1cc(=O)[nH]c(=O)[nH]1)C(C)C
InChIInChI=1S/C13H19N3O5/c1-4-21-12(19)7-16(8(2)3)11(18)6-9-5-10(17)15-13(20)14-9/h5,8H,4,6-7H2,1-3H3,(H2,14,15,17,20)
InChIKeyYIBHGXDXKPSHIP-UHFFFAOYSA-N
XLogP-0.59
TPSA112.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]acetate?
The IUPAC name of ethyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]acetate (CID 61022444) is ethyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]acetate?
The canonical SMILES for ethyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]acetate is CCOC(=O)CN(C(=O)Cc1cc(=O)[nH]c(=O)[nH]1)C(C)C.
What is the InChIKey of ethyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]acetate?
The InChIKey is YIBHGXDXKPSHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-4-21-12(19)7-16(8(2)3)11(18)6-9-5-10(17)15-13(20)14-9/h5,8H,4,6-7H2,1-3H3,(H2,14,15,17,20).
What are the key properties of ethyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]acetate?
ethyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]acetate has a molecular weight of 297.31 g/mol, XLogP of -0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]acetate is sourced from PubChem (CID 61022444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).