4-O-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] 1-O-methyl but-2-enedioate

C13H16N2O5 — CID 123345174

IUPAC4-O-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCCn1c(C)cc(C)nc1=O
InChIInChI=1S/C13H16N2O5/c1-9-8-10(2)15(13(18)14-9)6-7-20-12(17)5-4-11(16)19-3/h4-5,8H,6-7H2,1-3H3
InChIKeyCTHLUBFIOHLPHO-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.13
Rot. Bonds5

About 4-O-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] 1-O-methyl but-2-enedioate

4-O-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] 1-O-methyl but-2-enedioate (PubChem CID 123345174) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-O-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] 1-O-methyl but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] 1-O-methyl but-2-enedioate
PubChem CID123345174
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name4-O-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCCn1c(C)cc(C)nc1=O
InChIInChI=1S/C13H16N2O5/c1-9-8-10(2)15(13(18)14-9)6-7-20-12(17)5-4-11(16)19-3/h4-5,8H,6-7H2,1-3H3
InChIKeyCTHLUBFIOHLPHO-UHFFFAOYSA-N
XLogP0.13
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4,6-Dimethyl-2-oxopyrimidin-1(2h)-yl)ethyl acetate
CID 175647253
4-O-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 90453505
4-O-[2-(2-hydroxy-4,6-dimethyl-2H-pyrimidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 163439486
2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl (E)-but-2-enoate
CID 169892006
2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl (E)-4-oxobut-2-enoate
CID 170122777
Methyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylbut-2-enoate
CID 77076381
ethyl (E)-4-(4,6-dimethyl-2-oxopyrimidin-1-yl)but-2-enoate
CID 80546554

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] 1-O-methyl but-2-enedioate?
The IUPAC name of 4-O-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] 1-O-methyl but-2-enedioate (CID 123345174) is 4-O-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] 1-O-methyl but-2-enedioate.
What is the SMILES notation for 4-O-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] 1-O-methyl but-2-enedioate?
The canonical SMILES for 4-O-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] 1-O-methyl but-2-enedioate is COC(=O)C=CC(=O)OCCn1c(C)cc(C)nc1=O.
What is the InChIKey of 4-O-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] 1-O-methyl but-2-enedioate?
The InChIKey is CTHLUBFIOHLPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-9-8-10(2)15(13(18)14-9)6-7-20-12(17)5-4-11(16)19-3/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 4-O-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] 1-O-methyl but-2-enedioate?
4-O-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] 1-O-methyl but-2-enedioate has a molecular weight of 280.28 g/mol, XLogP of 0.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] 1-O-methyl but-2-enedioate is sourced from PubChem (CID 123345174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).