2-methylpropyl 3-ethoxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate

C14H22N2O5 — CID 11587466

IUPAC2-methylpropyl 3-ethoxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate
SMILESCCOC(CC(=O)OCC(C)C)n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C14H22N2O5/c1-5-20-11(6-12(17)21-8-9(2)3)16-7-10(4)13(18)15-14(16)19/h7,9,11H,5-6,8H2,1-4H3,(H,15,18,19)
InChIKeyOPJBBBMGTAMNDZ-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.97
Rot. Bonds7

About 2-methylpropyl 3-ethoxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate

2-methylpropyl 3-ethoxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate (PubChem CID 11587466) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-methylpropyl 3-ethoxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate.

Molecular Properties

Compound Name2-methylpropyl 3-ethoxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate
PubChem CID11587466
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name2-methylpropyl 3-ethoxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate
SMILESCCOC(CC(=O)OCC(C)C)n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C14H22N2O5/c1-5-20-11(6-12(17)21-8-9(2)3)16-7-10(4)13(18)15-14(16)19/h7,9,11H,5-6,8H2,1-4H3,(H,15,18,19)
InChIKeyOPJBBBMGTAMNDZ-UHFFFAOYSA-N
XLogP0.97
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 21582820
Acyclo-thymidine
CID 451449
Methyl 3-ethoxy-3-(5-methyl-2,4-dioxo-pyrimidin-1-yl)propanoate
CID 11543404
Ethyl 3-ethoxy-3-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)propanoate
CID 11543635
Propyl 3-ethoxy-3-(5-methyl-2,4-dioxo-pyrimidin-1-yl)propanoate
CID 11543758
Ethyl 3-(2,4-dioxopyrimidin-1-yl)-3-ethoxy-propanoate
CID 11594062
Isobutyl 3-(2,4-dioxopyrimidin-1-yl)-3-ethoxy-propanoate
CID 11616178
Methyl 3-(2,4-dioxopyrimidin-1-yl)-3-ethoxy-propanoate
CID 11644402
Butyl 3-ethoxy-3-(5-methyl-2,4-dioxo-pyrimidin-1-yl)propanoate
CID 11652319
ethyl 3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 253770
Ethyl 3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate
CID 11775861
ThyPropOate
CID 15138291

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-ethoxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate?
The IUPAC name of 2-methylpropyl 3-ethoxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate (CID 11587466) is 2-methylpropyl 3-ethoxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate.
What is the SMILES notation for 2-methylpropyl 3-ethoxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate?
The canonical SMILES for 2-methylpropyl 3-ethoxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate is CCOC(CC(=O)OCC(C)C)n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of 2-methylpropyl 3-ethoxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate?
The InChIKey is OPJBBBMGTAMNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-5-20-11(6-12(17)21-8-9(2)3)16-7-10(4)13(18)15-14(16)19/h7,9,11H,5-6,8H2,1-4H3,(H,15,18,19).
What are the key properties of 2-methylpropyl 3-ethoxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate?
2-methylpropyl 3-ethoxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate has a molecular weight of 298.34 g/mol, XLogP of 0.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-ethoxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate is sourced from PubChem (CID 11587466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).