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

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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).