methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate

C11H16N2O2S — CID 4992492

IUPACmethyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate
SMILESCOC(=O)CC(C)Sc1nc(C)cc(C)n1
InChIInChI=1S/C11H16N2O2S/c1-7-5-8(2)13-11(12-7)16-9(3)6-10(14)15-4/h5,9H,6H2,1-4H3
InChIKeyJNJCIIJCTMPQNP-UHFFFAOYSA-N
MW240.33 g/mol
LogP2.14
Rot. Bonds4

About methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate

methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate (PubChem CID 4992492) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate
PubChem CID4992492
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Namemethyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate
SMILESCOC(=O)CC(C)Sc1nc(C)cc(C)n1
InChIInChI=1S/C11H16N2O2S/c1-7-5-8(2)13-11(12-7)16-9(3)6-10(14)15-4/h5,9H,6H2,1-4H3
InChIKeyJNJCIIJCTMPQNP-UHFFFAOYSA-N
XLogP2.14
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate 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

methyl 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]butanoate
CID 114448569
methyl 3-(4-methoxypyrimidin-2-yl)sulfanylbutanoate
CID 103670630
methyl 3-(5,6-dimethylpyrazin-2-yl)sulfanylbutanoate
CID 114474956
methyl 3-[(2-oxo-1H-pyrazin-3-yl)sulfanyl]butanoate
CID 114570709
2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride
CID 86262707
ethyl 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)pentanoate
CID 64703913
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylpentan-2-amine
CID 64703084
methyl 3-phenylsulfanylbutanoate
CID 10750953
methyl 3-(2-methylfuran-3-yl)sulfanylbutanoate
CID 107779007
2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpentanoic acid
CID 64705505
methyl 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoate
CID 114574104
methyl 3-(4-amino-3-chlorophenyl)sulfanylbutanoate
CID 79149263

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate?
The IUPAC name of methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate (CID 4992492) is methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate.
What is the SMILES notation for methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate?
The canonical SMILES for methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate is COC(=O)CC(C)Sc1nc(C)cc(C)n1.
What is the InChIKey of methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate?
The InChIKey is JNJCIIJCTMPQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-7-5-8(2)13-11(12-7)16-9(3)6-10(14)15-4/h5,9H,6H2,1-4H3.
What are the key properties of methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate?
methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate has a molecular weight of 240.33 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate is sourced from PubChem (CID 4992492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).