2-(4,6-dimethoxypyrimidin-2-yl)oxy-2,3-dimethylbutanoic acid;methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbutanoate

C24H36N4O10 — CID 158464839

IUPAC2-(4,6-dimethoxypyrimidin-2-yl)oxy-2,3-dimethylbutanoic acid;methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbutanoate
SMILESCOC(=O)C(Oc1nc(OC)cc(OC)n1)C(C)C.COc1cc(OC)nc(OC(C)(C(=O)O)C(C)C)n1
InChIInChI=1S/2C12H18N2O5/c1-7(2)12(3,10(15)16)19-11-13-8(17-4)6-9(14-11)18-5;1-7(2)10(11(15)18-5)19-12-13-8(16-3)6-9(14-12)17-4/h6-7H,1-5H3,(H,15,16);6-7,10H,1-5H3
InChIKeyHFPXPBYXDALACI-UHFFFAOYSA-N
MW540.57 g/mol
LogP2.44
Rot. Bonds12

About 2-(4,6-dimethoxypyrimidin-2-yl)oxy-2,3-dimethylbutanoic acid;methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbutanoate

2-(4,6-dimethoxypyrimidin-2-yl)oxy-2,3-dimethylbutanoic acid;methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbutanoate (PubChem CID 158464839) has the molecular formula C24H36N4O10 and a molecular weight of 540.57 g/mol. Its IUPAC name is 2-(4,6-dimethoxypyrimidin-2-yl)oxy-2,3-dimethylbutanoic acid;methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbutanoate.

Molecular Properties

Compound Name2-(4,6-dimethoxypyrimidin-2-yl)oxy-2,3-dimethylbutanoic acid;methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbutanoate
PubChem CID158464839
Molecular FormulaC24H36N4O10
Molecular Weight540.57 g/mol
Exact Mass540.24
IUPAC Name2-(4,6-dimethoxypyrimidin-2-yl)oxy-2,3-dimethylbutanoic acid;methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbutanoate
SMILESCOC(=O)C(Oc1nc(OC)cc(OC)n1)C(C)C.COc1cc(OC)nc(OC(C)(C(=O)O)C(C)C)n1
InChIInChI=1S/2C12H18N2O5/c1-7(2)12(3,10(15)16)19-11-13-8(17-4)6-9(14-11)18-5;1-7(2)10(11(15)18-5)19-12-13-8(16-3)6-9(14-12)17-4/h6-7H,1-5H3,(H,15,16);6-7,10H,1-5H3
InChIKeyHFPXPBYXDALACI-UHFFFAOYSA-N
XLogP2.44
TPSA170.54 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.57
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 2-(4,6-dimethoxypyrimidin-2-yl)oxy-2,3-dimethylbutanoic acid;methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbutanoate 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 2-(4,6-dimethoxypyrimidin-2-yl)oxy-2,3-dimethylbutanoic acid;methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbutanoate?
The IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)oxy-2,3-dimethylbutanoic acid;methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbutanoate (CID 158464839) is 2-(4,6-dimethoxypyrimidin-2-yl)oxy-2,3-dimethylbutanoic acid;methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbutanoate.
What is the SMILES notation for 2-(4,6-dimethoxypyrimidin-2-yl)oxy-2,3-dimethylbutanoic acid;methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbutanoate?
The canonical SMILES for 2-(4,6-dimethoxypyrimidin-2-yl)oxy-2,3-dimethylbutanoic acid;methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbutanoate is COC(=O)C(Oc1nc(OC)cc(OC)n1)C(C)C.COc1cc(OC)nc(OC(C)(C(=O)O)C(C)C)n1.
What is the InChIKey of 2-(4,6-dimethoxypyrimidin-2-yl)oxy-2,3-dimethylbutanoic acid;methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbutanoate?
The InChIKey is HFPXPBYXDALACI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H18N2O5/c1-7(2)12(3,10(15)16)19-11-13-8(17-4)6-9(14-11)18-5;1-7(2)10(11(15)18-5)19-12-13-8(16-3)6-9(14-12)17-4/h6-7H,1-5H3,(H,15,16);6-7,10H,1-5H3.
What are the key properties of 2-(4,6-dimethoxypyrimidin-2-yl)oxy-2,3-dimethylbutanoic acid;methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbutanoate?
2-(4,6-dimethoxypyrimidin-2-yl)oxy-2,3-dimethylbutanoic acid;methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbutanoate has a molecular weight of 540.57 g/mol, XLogP of 2.44, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethoxypyrimidin-2-yl)oxy-2,3-dimethylbutanoic acid;methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbutanoate is sourced from PubChem (CID 158464839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).