4-O-[2-(2-hydroxy-4,6-dimethyl-2H-pyrimidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate

C13H18N2O5 — CID 163439486

IUPAC4-O-[2-(2-hydroxy-4,6-dimethyl-2H-pyrimidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCN1C(C)=CC(C)=NC1O
InChIInChI=1S/C13H18N2O5/c1-9-8-10(2)15(13(18)14-9)6-7-20-12(17)5-4-11(16)19-3/h4-5,8,13,18H,6-7H2,1-3H3/b5-4+
InChIKeyAXHJYBRKHVMSDD-SNAWJCMRSA-N
MW282.30 g/mol
LogP0.22
Rot. Bonds5

About 4-O-[2-(2-hydroxy-4,6-dimethyl-2H-pyrimidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate

4-O-[2-(2-hydroxy-4,6-dimethyl-2H-pyrimidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 163439486) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-O-[2-(2-hydroxy-4,6-dimethyl-2H-pyrimidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(2-hydroxy-4,6-dimethyl-2H-pyrimidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID163439486
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name4-O-[2-(2-hydroxy-4,6-dimethyl-2H-pyrimidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCN1C(C)=CC(C)=NC1O
InChIInChI=1S/C13H18N2O5/c1-9-8-10(2)15(13(18)14-9)6-7-20-12(17)5-4-11(16)19-3/h4-5,8,13,18H,6-7H2,1-3H3/b5-4+
InChIKeyAXHJYBRKHVMSDD-SNAWJCMRSA-N
XLogP0.22
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-O-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 90453505
4-O-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] 1-O-methyl but-2-enedioate
CID 123345174
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
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-(2-hydroxy-4,6-dimethyl-2H-pyrimidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-(2-hydroxy-4,6-dimethyl-2H-pyrimidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate (CID 163439486) is 4-O-[2-(2-hydroxy-4,6-dimethyl-2H-pyrimidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-(2-hydroxy-4,6-dimethyl-2H-pyrimidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-(2-hydroxy-4,6-dimethyl-2H-pyrimidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCCN1C(C)=CC(C)=NC1O.
What is the InChIKey of 4-O-[2-(2-hydroxy-4,6-dimethyl-2H-pyrimidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is AXHJYBRKHVMSDD-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-9-8-10(2)15(13(18)14-9)6-7-20-12(17)5-4-11(16)19-3/h4-5,8,13,18H,6-7H2,1-3H3/b5-4+.
What are the key properties of 4-O-[2-(2-hydroxy-4,6-dimethyl-2H-pyrimidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[2-(2-hydroxy-4,6-dimethyl-2H-pyrimidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 282.30 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(2-hydroxy-4,6-dimethyl-2H-pyrimidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 163439486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).