6-(6-oxo-1H-pyrimidin-4-yl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one

C12H16N4O2 — CID 136958051

IUPAC6-(6-oxo-1H-pyrimidin-4-yl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
SMILESO=C1CCC2CN(c3cc(=O)[nH]cn3)CCC2N1
InChIInChI=1S/C12H16N4O2/c17-11-2-1-8-6-16(4-3-9(8)15-11)10-5-12(18)14-7-13-10/h5,7-9H,1-4,6H2,(H,15,17)(H,13,14,18)
InChIKeyXWWWIZHDACWYGX-UHFFFAOYSA-N
MW248.29 g/mol
LogP-0.13
Rot. Bonds1

About 6-(6-oxo-1H-pyrimidin-4-yl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one

6-(6-oxo-1H-pyrimidin-4-yl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one (PubChem CID 136958051) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 6-(6-oxo-1H-pyrimidin-4-yl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name6-(6-oxo-1H-pyrimidin-4-yl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
PubChem CID136958051
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name6-(6-oxo-1H-pyrimidin-4-yl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
SMILESO=C1CCC2CN(c3cc(=O)[nH]cn3)CCC2N1
InChIInChI=1S/C12H16N4O2/c17-11-2-1-8-6-16(4-3-9(8)15-11)10-5-12(18)14-7-13-10/h5,7-9H,1-4,6H2,(H,15,17)(H,13,14,18)
InChIKeyXWWWIZHDACWYGX-UHFFFAOYSA-N
XLogP-0.13
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(6-oxo-1H-pyrimidin-4-yl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one?
The IUPAC name of 6-(6-oxo-1H-pyrimidin-4-yl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one (CID 136958051) is 6-(6-oxo-1H-pyrimidin-4-yl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one.
What is the SMILES notation for 6-(6-oxo-1H-pyrimidin-4-yl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one?
The canonical SMILES for 6-(6-oxo-1H-pyrimidin-4-yl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one is O=C1CCC2CN(c3cc(=O)[nH]cn3)CCC2N1.
What is the InChIKey of 6-(6-oxo-1H-pyrimidin-4-yl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one?
The InChIKey is XWWWIZHDACWYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c17-11-2-1-8-6-16(4-3-9(8)15-11)10-5-12(18)14-7-13-10/h5,7-9H,1-4,6H2,(H,15,17)(H,13,14,18).
What are the key properties of 6-(6-oxo-1H-pyrimidin-4-yl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one?
6-(6-oxo-1H-pyrimidin-4-yl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one has a molecular weight of 248.29 g/mol, XLogP of -0.13, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-oxo-1H-pyrimidin-4-yl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one is sourced from PubChem (CID 136958051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).