methyl (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methylbutanoate

C12H18N2O3 — CID 139757361

IUPACmethyl (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methylbutanoate
SMILESCOC(=O)[C@@H](Oc1nc(C)cc(C)n1)C(C)C
InChIInChI=1S/C12H18N2O3/c1-7(2)10(11(15)16-5)17-12-13-8(3)6-9(4)14-12/h6-7,10H,1-5H3/t10-/m0/s1
InChIKeyYKAKTCTYZFIUEO-JTQLQIEISA-N
MW238.29 g/mol
LogP1.67
Rot. Bonds4

About methyl (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methylbutanoate

methyl (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methylbutanoate (PubChem CID 139757361) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is methyl (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methylbutanoate
PubChem CID139757361
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Namemethyl (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methylbutanoate
SMILESCOC(=O)[C@@H](Oc1nc(C)cc(C)n1)C(C)C
InChIInChI=1S/C12H18N2O3/c1-7(2)10(11(15)16-5)17-12-13-8(3)6-9(4)14-12/h6-7,10H,1-5H3/t10-/m0/s1
InChIKeyYKAKTCTYZFIUEO-JTQLQIEISA-N
XLogP1.67
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-(4,6-dimethylpyrimidin-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

Related Compounds

2-(4,6-dimethoxypyrimidin-2-yl)oxy-2,3-dimethylbutanoic acid;methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbutanoate
CID 158464839
methyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-phenoxyacetate
CID 19745769
methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]propanoate
CID 1280405
6-methyl-2-(3-methylbutan-2-yloxy)pyrimidine-4-carboxylic acid
CID 107554981
tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbutanoyl]amino]propanoate
CID 4096292
6-methyl-2-propan-2-yloxypyrimidine-4-carboxylic acid
CID 55269383
diethyl (2R,3R)-2,3-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]butanedioate
CID 11038187
methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate
CID 4992492
methyl (2S)-2-(2,6-dimethylpyrimidin-4-yl)sulfanylpropanoate
CID 51934014
(2S)-2-amino-N-(4,6-dimethylpyrimidin-2-yl)-3-methylbutanamide
CID 61148022
methyl 2-methyl-3-(4-methyl-6-propan-2-ylpyrimidin-2-yl)sulfanylpropanoate
CID 113491446
methyl 2-[(2-methylquinolin-4-yl)amino]propanoate
CID 43525443

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methylbutanoate (CID 139757361) is methyl (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methylbutanoate is COC(=O)[C@@H](Oc1nc(C)cc(C)n1)C(C)C.
What is the InChIKey of methyl (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methylbutanoate?
The InChIKey is YKAKTCTYZFIUEO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N2O3/c1-7(2)10(11(15)16-5)17-12-13-8(3)6-9(4)14-12/h6-7,10H,1-5H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methylbutanoate?
methyl (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methylbutanoate has a molecular weight of 238.29 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methylbutanoate is sourced from PubChem (CID 139757361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).