5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one

C14H19N3O3S — CID 63762909

IUPAC5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N1C2CCC1CC(O)C2
InChIInChI=1S/C14H19N3O3S/c1-7-11(12(21-2)16-14(20)15-7)13(19)17-8-3-4-9(17)6-10(18)5-8/h8-10,18H,3-6H2,1-2H3,(H,15,16,20)
InChIKeyFYDCCHRLYQXDOU-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.93
Rot. Bonds2

About 5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one

5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one (PubChem CID 63762909) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one
PubChem CID63762909
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N1C2CCC1CC(O)C2
InChIInChI=1S/C14H19N3O3S/c1-7-11(12(21-2)16-14(20)15-7)13(19)17-8-3-4-9(17)6-10(18)5-8/h8-10,18H,3-6H2,1-2H3,(H,15,16,20)
InChIKeyFYDCCHRLYQXDOU-UHFFFAOYSA-N
XLogP0.93
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one?
The IUPAC name of 5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one (CID 63762909) is 5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one.
What is the SMILES notation for 5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one?
The canonical SMILES for 5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one is CSc1nc(=O)[nH]c(C)c1C(=O)N1C2CCC1CC(O)C2.
What is the InChIKey of 5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one?
The InChIKey is FYDCCHRLYQXDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-7-11(12(21-2)16-14(20)15-7)13(19)17-8-3-4-9(17)6-10(18)5-8/h8-10,18H,3-6H2,1-2H3,(H,15,16,20).
What are the key properties of 5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one?
5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one has a molecular weight of 309.39 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one is sourced from PubChem (CID 63762909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).