2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one

C16H20N2O3S — CID 2836543

IUPAC2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one
SMILESO=C(CSc1nc(O)cc(=O)[nH]1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H20N2O3S/c19-12(8-22-15-17-13(20)4-14(21)18-15)16-5-9-1-10(6-16)3-11(2-9)7-16/h4,9-11H,1-3,5-8H2,(H2,17,18,20,21)
InChIKeyPMYGGBYXYIZLAF-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.35
Rot. Bonds4

About 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one

2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 2836543) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one
PubChem CID2836543
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one
SMILESO=C(CSc1nc(O)cc(=O)[nH]1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H20N2O3S/c19-12(8-22-15-17-13(20)4-14(21)18-15)16-5-9-1-10(6-16)3-11(2-9)7-16/h4,9-11H,1-3,5-8H2,(H2,17,18,20,21)
InChIKeyPMYGGBYXYIZLAF-UHFFFAOYSA-N
XLogP2.35
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one (CID 2836543) is 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one is O=C(CSc1nc(O)cc(=O)[nH]1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is PMYGGBYXYIZLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c19-12(8-22-15-17-13(20)4-14(21)18-15)16-5-9-1-10(6-16)3-11(2-9)7-16/h4,9-11H,1-3,5-8H2,(H2,17,18,20,21).
What are the key properties of 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one?
2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 320.41 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 2836543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).