methyl 2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetate

C14H21N3O2S — CID 110278190

IUPACmethyl 2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1nccc(N2CC(C)CC(C)C2)n1
InChIInChI=1S/C14H21N3O2S/c1-10-6-11(2)8-17(7-10)12-4-5-15-14(16-12)20-9-13(18)19-3/h4-5,10-11H,6-9H2,1-3H3
InChIKeyGACKOOPSPRCGDC-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.22
Rot. Bonds4

About methyl 2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetate

methyl 2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetate (PubChem CID 110278190) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is methyl 2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetate
PubChem CID110278190
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Namemethyl 2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1nccc(N2CC(C)CC(C)C2)n1
InChIInChI=1S/C14H21N3O2S/c1-10-6-11(2)8-17(7-10)12-4-5-15-14(16-12)20-9-13(18)19-3/h4-5,10-11H,6-9H2,1-3H3
InChIKeyGACKOOPSPRCGDC-UHFFFAOYSA-N
XLogP2.22
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetate (CID 110278190) is methyl 2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetate is COC(=O)CSc1nccc(N2CC(C)CC(C)C2)n1.
What is the InChIKey of methyl 2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetate?
The InChIKey is GACKOOPSPRCGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-10-6-11(2)8-17(7-10)12-4-5-15-14(16-12)20-9-13(18)19-3/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of methyl 2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetate?
methyl 2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetate has a molecular weight of 295.41 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 110278190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).