4-amino-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C13H20N4O2S — CID 135457190

IUPAC4-amino-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCC1CC(C)CN(C(=O)CSc2nc(N)cc(=O)[nH]2)C1
InChIInChI=1S/C13H20N4O2S/c1-8-3-9(2)6-17(5-8)12(19)7-20-13-15-10(14)4-11(18)16-13/h4,8-9H,3,5-7H2,1-2H3,(H3,14,15,16,18)
InChIKeyASCWPLGREFNBDI-UHFFFAOYSA-N
MW296.40 g/mol
LogP0.95
Rot. Bonds3

About 4-amino-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

4-amino-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135457190) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 4-amino-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135457190
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name4-amino-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCC1CC(C)CN(C(=O)CSc2nc(N)cc(=O)[nH]2)C1
InChIInChI=1S/C13H20N4O2S/c1-8-3-9(2)6-17(5-8)12(19)7-20-13-15-10(14)4-11(18)16-13/h4,8-9H,3,5-7H2,1-2H3,(H3,14,15,16,18)
InChIKeyASCWPLGREFNBDI-UHFFFAOYSA-N
XLogP0.95
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 135457190) is 4-amino-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is CC1CC(C)CN(C(=O)CSc2nc(N)cc(=O)[nH]2)C1.
What is the InChIKey of 4-amino-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is ASCWPLGREFNBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-8-3-9(2)6-17(5-8)12(19)7-20-13-15-10(14)4-11(18)16-13/h4,8-9H,3,5-7H2,1-2H3,(H3,14,15,16,18).
What are the key properties of 4-amino-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
4-amino-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 296.40 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135457190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).