1-(4,6-dimethylpyrimidin-2-yl)oxy-8-hydroxyoctane-3,6-dione

C14H20N2O4 — CID 174633966

IUPAC1-(4,6-dimethylpyrimidin-2-yl)oxy-8-hydroxyoctane-3,6-dione
SMILESCc1cc(C)nc(OCCC(=O)CCC(=O)CCO)n1
InChIInChI=1S/C14H20N2O4/c1-10-9-11(2)16-14(15-10)20-8-6-13(19)4-3-12(18)5-7-17/h9,17H,3-8H2,1-2H3
InChIKeyNEYFZTNYRHUENB-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.16
Rot. Bonds9

About 1-(4,6-dimethylpyrimidin-2-yl)oxy-8-hydroxyoctane-3,6-dione

1-(4,6-dimethylpyrimidin-2-yl)oxy-8-hydroxyoctane-3,6-dione (PubChem CID 174633966) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)oxy-8-hydroxyoctane-3,6-dione.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)oxy-8-hydroxyoctane-3,6-dione
PubChem CID174633966
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)oxy-8-hydroxyoctane-3,6-dione
SMILESCc1cc(C)nc(OCCC(=O)CCC(=O)CCO)n1
InChIInChI=1S/C14H20N2O4/c1-10-9-11(2)16-14(15-10)20-8-6-13(19)4-3-12(18)5-7-17/h9,17H,3-8H2,1-2H3
InChIKeyNEYFZTNYRHUENB-UHFFFAOYSA-N
XLogP1.16
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(4,6-dimethylpyrimidin-2-yl)oxy-8-hydroxyoctane-3,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)oxy-8-hydroxyoctane-3,6-dione?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)oxy-8-hydroxyoctane-3,6-dione (CID 174633966) is 1-(4,6-dimethylpyrimidin-2-yl)oxy-8-hydroxyoctane-3,6-dione.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)oxy-8-hydroxyoctane-3,6-dione?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)oxy-8-hydroxyoctane-3,6-dione is Cc1cc(C)nc(OCCC(=O)CCC(=O)CCO)n1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)oxy-8-hydroxyoctane-3,6-dione?
The InChIKey is NEYFZTNYRHUENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-10-9-11(2)16-14(15-10)20-8-6-13(19)4-3-12(18)5-7-17/h9,17H,3-8H2,1-2H3.
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)oxy-8-hydroxyoctane-3,6-dione?
1-(4,6-dimethylpyrimidin-2-yl)oxy-8-hydroxyoctane-3,6-dione has a molecular weight of 280.32 g/mol, XLogP of 1.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)oxy-8-hydroxyoctane-3,6-dione is sourced from PubChem (CID 174633966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).