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

C13H17N3O5 — CID 115538884

IUPACethyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)C(=O)Cc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C13H17N3O5/c1-3-5-16(8-12(19)21-4-2)11(18)7-9-6-10(17)15-13(20)14-9/h3,6H,1,4-5,7-8H2,2H3,(H2,14,15,17,20)
InChIKeyMQJJWXDYMJAAOL-UHFFFAOYSA-N
MW295.30 g/mol
LogP-0.82
Rot. Bonds7

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

ethyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-prop-2-enylamino]acetate (PubChem CID 115538884) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is ethyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-prop-2-enylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-prop-2-enylamino]acetate
PubChem CID115538884
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Nameethyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)C(=O)Cc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C13H17N3O5/c1-3-5-16(8-12(19)21-4-2)11(18)7-9-6-10(17)15-13(20)14-9/h3,6H,1,4-5,7-8H2,2H3,(H2,14,15,17,20)
InChIKeyMQJJWXDYMJAAOL-UHFFFAOYSA-N
XLogP-0.82
TPSA112.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-N-(3-ethoxypropyl)acetamide
CID 2149971
Isopropyl 2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-1-yl)acetate
CID 12129795
Ethyl (6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-3-pyrimidinyl)-acetate
CID 23244914
methyl 2-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1H-pyrimidin-6-yl]acetate
CID 138968519
ethyl 2-(6-but-3-enyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate
CID 138968655
ethyl 2-(6-cyclopropyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate
CID 138968656
ethyl 2-[6-(1,1-difluorobut-3-enyl)-2,4-dioxo-5-prop-2-enyl-1H-pyrimidin-3-yl]acetate
CID 11667035
2-(2,4-dioxo-1H-pyrimidin-6-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 2149978
methyl 2-(2,4-dioxo-6-propyl-1H-pyrimidin-3-yl)acetate
CID 22075431
ethyl 2-[2-(4-amino-6-oxo-1H-pyridin-2-yl)ethylcarbamoylamino]acetate
CID 141447217
Ethyl 2-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanoylamino]acetate
CID 170005950
2-(2,4-dioxo-1H-pyrimidin-6-yl)-N-(3-morpholin-4-ium-4-ylpropyl)acetamide
CID 2149977

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-prop-2-enylamino]acetate?
The IUPAC name of ethyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-prop-2-enylamino]acetate (CID 115538884) is ethyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-prop-2-enylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-prop-2-enylamino]acetate?
The canonical SMILES for ethyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-prop-2-enylamino]acetate is C=CCN(CC(=O)OCC)C(=O)Cc1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of ethyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-prop-2-enylamino]acetate?
The InChIKey is MQJJWXDYMJAAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-3-5-16(8-12(19)21-4-2)11(18)7-9-6-10(17)15-13(20)14-9/h3,6H,1,4-5,7-8H2,2H3,(H2,14,15,17,20).
What are the key properties of ethyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-prop-2-enylamino]acetate?
ethyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-prop-2-enylamino]acetate has a molecular weight of 295.30 g/mol, XLogP of -0.82, 7 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]-prop-2-enylamino]acetate is sourced from PubChem (CID 115538884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).