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

C16H23N3O7 — CID 2748603

IUPACethyl 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoate
SMILESCCOC(=O)CNC(=O)CC(C(=O)OCC)c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C16H23N3O7/c1-5-25-13(21)8-17-12(20)7-10(15(23)26-6-2)11-9-18(3)16(24)19(4)14(11)22/h9-10H,5-8H2,1-4H3,(H,17,20)
InChIKeyMPNNOLMALBFESP-UHFFFAOYSA-N
MW369.37 g/mol
LogP-1.20
Rot. Bonds8

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

ethyl 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoate (PubChem CID 2748603) has the molecular formula C16H23N3O7 and a molecular weight of 369.37 g/mol. Its IUPAC name is ethyl 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoate
PubChem CID2748603
Molecular FormulaC16H23N3O7
Molecular Weight369.37 g/mol
Exact Mass369.15
IUPAC Nameethyl 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoate
SMILESCCOC(=O)CNC(=O)CC(C(=O)OCC)c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C16H23N3O7/c1-5-25-13(21)8-17-12(20)7-10(15(23)26-6-2)11-9-18(3)16(24)19(4)14(11)22/h9-10H,5-8H2,1-4H3,(H,17,20)
InChIKeyMPNNOLMALBFESP-UHFFFAOYSA-N
XLogP-1.20
TPSA125.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 5-1.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoate?
The IUPAC name of ethyl 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoate (CID 2748603) is ethyl 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoate?
The canonical SMILES for ethyl 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoate is CCOC(=O)CNC(=O)CC(C(=O)OCC)c1cn(C)c(=O)n(C)c1=O.
What is the InChIKey of ethyl 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoate?
The InChIKey is MPNNOLMALBFESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O7/c1-5-25-13(21)8-17-12(20)7-10(15(23)26-6-2)11-9-18(3)16(24)19(4)14(11)22/h9-10H,5-8H2,1-4H3,(H,17,20).
What are the key properties of ethyl 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoate?
ethyl 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoate has a molecular weight of 369.37 g/mol, XLogP of -1.20, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoate is sourced from PubChem (CID 2748603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).