6-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione

C13H17N3O4 — CID 63764840

IUPAC6-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione
SMILESO=C(Cc1cc(=O)[nH]c(=O)[nH]1)N1C2CCC1CC(O)C2
InChIInChI=1S/C13H17N3O4/c17-10-5-8-1-2-9(6-10)16(8)12(19)4-7-3-11(18)15-13(20)14-7/h3,8-10,17H,1-2,4-6H2,(H2,14,15,18,20)
InChIKeyBQFUHIYQOALXAC-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.88
Rot. Bonds2

About 6-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione

6-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione (PubChem CID 63764840) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 6-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione
PubChem CID63764840
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name6-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione
SMILESO=C(Cc1cc(=O)[nH]c(=O)[nH]1)N1C2CCC1CC(O)C2
InChIInChI=1S/C13H17N3O4/c17-10-5-8-1-2-9(6-10)16(8)12(19)4-7-3-11(18)15-13(20)14-7/h3,8-10,17H,1-2,4-6H2,(H2,14,15,18,20)
InChIKeyBQFUHIYQOALXAC-UHFFFAOYSA-N
XLogP-0.88
TPSA106.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione (CID 63764840) is 6-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione is O=C(Cc1cc(=O)[nH]c(=O)[nH]1)N1C2CCC1CC(O)C2.
What is the InChIKey of 6-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione?
The InChIKey is BQFUHIYQOALXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c17-10-5-8-1-2-9(6-10)16(8)12(19)4-7-3-11(18)15-13(20)14-7/h3,8-10,17H,1-2,4-6H2,(H2,14,15,18,20).
What are the key properties of 6-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione?
6-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione has a molecular weight of 279.30 g/mol, XLogP of -0.88, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 63764840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).