2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one

C17H27N3O2S — CID 135855748

IUPAC2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(S[C@@H](C)C(=O)N2[C@@H](C)CCC[C@@H]2C)n1
InChIInChI=1S/C17H27N3O2S/c1-5-7-14-10-15(21)19-17(18-14)23-13(4)16(22)20-11(2)8-6-9-12(20)3/h10-13H,5-9H2,1-4H3,(H,18,19,21)/t11-,12-,13-/m0/s1
InChIKeyWRSKMHHVNKUDHO-AVGNSLFASA-N
MW337.49 g/mol
LogP2.99
Rot. Bonds5

About 2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one

2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 135855748) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID135855748
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(S[C@@H](C)C(=O)N2[C@@H](C)CCC[C@@H]2C)n1
InChIInChI=1S/C17H27N3O2S/c1-5-7-14-10-15(21)19-17(18-14)23-13(4)16(22)20-11(2)8-6-9-12(20)3/h10-13H,5-9H2,1-4H3,(H,18,19,21)/t11-,12-,13-/m0/s1
InChIKeyWRSKMHHVNKUDHO-AVGNSLFASA-N
XLogP2.99
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(2S)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135763484
2-[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135763448
(2S)-N-cyclopropyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135720241
2-[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136749109
N-cyclohexyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135488271
2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135720239
(2S)-N-carbamoyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135720220
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 135423612
(2S)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 135987826
(2S)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 135557445
N-(5-methyl-1,2-oxazol-3-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 137262476
(2R)-N-(4-morpholin-4-ylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135794476

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one (CID 135855748) is 2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(S[C@@H](C)C(=O)N2[C@@H](C)CCC[C@@H]2C)n1.
What is the InChIKey of 2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is WRSKMHHVNKUDHO-AVGNSLFASA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-5-7-14-10-15(21)19-17(18-14)23-13(4)16(22)20-11(2)8-6-9-12(20)3/h10-13H,5-9H2,1-4H3,(H,18,19,21)/t11-,12-,13-/m0/s1.
What are the key properties of 2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 337.49 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135855748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).