ethyl 3-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)amino]-3-oxopropanoate

C11H15N3O5 — CID 134870285

IUPACethyl 3-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C11H15N3O5/c1-4-19-9(16)5-8(15)12-7-6-13(2)11(18)14(3)10(7)17/h6H,4-5H2,1-3H3,(H,12,15)
InChIKeyUDYGGOCVOIKGDD-UHFFFAOYSA-N
MW269.26 g/mol
LogP-1.02
Rot. Bonds4

About ethyl 3-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)amino]-3-oxopropanoate

ethyl 3-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)amino]-3-oxopropanoate (PubChem CID 134870285) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is ethyl 3-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)amino]-3-oxopropanoate
PubChem CID134870285
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Nameethyl 3-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C11H15N3O5/c1-4-19-9(16)5-8(15)12-7-6-13(2)11(18)14(3)10(7)17/h6H,4-5H2,1-3H3,(H,12,15)
InChIKeyUDYGGOCVOIKGDD-UHFFFAOYSA-N
XLogP-1.02
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-1.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl N-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-beta-alaninate
CID 60637217
Methyl 3-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate
CID 101652519
Ethyl 3-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate
CID 101652520
N-(Carbamoylmethyl)-N-(thymin-1-ylacetyl)-beta-alanine ethyl ester
CID 22737569
Ethyl 2-(5-amino-2,4-dioxopyrimidin-1-yl)-3-methoxypropanoate
CID 56987783
Ethyl 3-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]propanoate
CID 61808940
Ethyl 4,5-diamino-3,6-dihydro-2,6-dioxo-1(2h)-pyrimidinepropanoate
CID 68989458
Ethyl 3-(4-methylidene-2,5-dioxoimidazolidin-1-yl)propanoate
CID 150654024
Ethyl 3-[[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]acetyl]amino]propanoate
CID 170005670
Ethyl 3-(5-amino-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)propanoate
CID 252090
Ethyl 2-{[(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)amino]carbonyl}-3-oxobutanoate
CID 4136536
Diethyl 2-{[(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)amino]carbothioyl}malonate
CID 4230505

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)amino]-3-oxopropanoate (CID 134870285) is ethyl 3-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)amino]-3-oxopropanoate is CCOC(=O)CC(=O)Nc1cn(C)c(=O)n(C)c1=O.
What is the InChIKey of ethyl 3-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)amino]-3-oxopropanoate?
The InChIKey is UDYGGOCVOIKGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5/c1-4-19-9(16)5-8(15)12-7-6-13(2)11(18)14(3)10(7)17/h6H,4-5H2,1-3H3,(H,12,15).
What are the key properties of ethyl 3-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)amino]-3-oxopropanoate?
ethyl 3-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)amino]-3-oxopropanoate has a molecular weight of 269.26 g/mol, XLogP of -1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)amino]-3-oxopropanoate is sourced from PubChem (CID 134870285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).