Acetic acid, ((6-(1-piperidinyl)-4-pyrimidinyl)thio)-, methyl ester
Basic information
- CAS
95546-88-6- Standard SMILES
COC(=O)CSc1cc(N2CCCCC2)ncn1- InChIKey
XPUWRMOAGWTSMX-UHFFFAOYSA-N- Molecular formula
- C12H17N3O2S
- Average molar mass
- 267.35 g/mol
- Monoisotopic mass
- 267.10414797
Names & identifiers
- Preferred name
- Acetic acid, ((6-(1-piperidinyl)-4-pyrimidinyl)thio)-, methyl ester
- IUPAC
- methyl 2-(6-piperidin-1-ylpyrimidin-4-yl)sulfanylacetate
Names & synonyms
BRN 5578477ACETIC ACID, ((6-(1-PIPERIDINYL)-4-PYRIMIDINYL)THIO)-, METHYL ESTERMethyl (7-piperidinopyrimidin-4-ylthio)acetate95546-88-6((6-(1-Piperidinyl)-4-pyrimidinyl)thio)acetic acid methyl esterDTXSID40241874RefChem:316038DTXCID70164365F5686-1101Methyl {[6-(piperidin-1-yl)pyrimidin-4-yl]sulfanyl}acetatemethyl 2-((6-(piperidin-1-yl)pyrimidin-4-yl)thio)acetate
Database identifiers
- CAS
95546-88-6- PubChem CID
- 56946
- DTXSID
DTXSID40241874
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 80.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 272
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Compound notes
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