2-(7-oxabicyclo[2.2.1]heptan-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

C13H16N2O3 — CID 136696219

IUPAC2-(7-oxabicyclo[2.2.1]heptan-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CC3CCC2O3)nc2c1COCC2
InChIInChI=1S/C13H16N2O3/c16-13-9-6-17-4-3-10(9)14-12(15-13)8-5-7-1-2-11(8)18-7/h7-8,11H,1-6H2,(H,14,15,16)
InChIKeyJFCGCTWGGNFTNA-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.88
Rot. Bonds1

About 2-(7-oxabicyclo[2.2.1]heptan-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

2-(7-oxabicyclo[2.2.1]heptan-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136696219) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-(7-oxabicyclo[2.2.1]heptan-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(7-oxabicyclo[2.2.1]heptan-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136696219
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-(7-oxabicyclo[2.2.1]heptan-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CC3CCC2O3)nc2c1COCC2
InChIInChI=1S/C13H16N2O3/c16-13-9-6-17-4-3-10(9)14-12(15-13)8-5-7-1-2-11(8)18-7/h7-8,11H,1-6H2,(H,14,15,16)
InChIKeyJFCGCTWGGNFTNA-UHFFFAOYSA-N
XLogP0.88
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7-Oxabicyclo[2.2.1]heptan-2-yl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 113839900
4,5-dimethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidin-6-one
CID 136040378
5-ethyl-4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidin-6-one
CID 136040379
2-(7-Oxabicyclo[2.2.1]heptan-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136040380
2-(7-oxabicyclo[2.2.1]heptan-2-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136040381
4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-propan-2-yl-1H-pyrimidin-6-one
CID 136040383
4-ethyl-5-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidin-6-one
CID 136040386
5-(2-hydroxyethyl)-4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidin-6-one
CID 136219512
5-iodo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136225404
2-(Oxolan-2-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696231
2-[Cyclohexyl(methoxy)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696256
2-(Oxan-2-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696279

Frequently Asked Questions

What is the IUPAC name of 2-(7-oxabicyclo[2.2.1]heptan-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(7-oxabicyclo[2.2.1]heptan-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136696219) is 2-(7-oxabicyclo[2.2.1]heptan-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(7-oxabicyclo[2.2.1]heptan-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(7-oxabicyclo[2.2.1]heptan-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is O=c1[nH]c(C2CC3CCC2O3)nc2c1COCC2.
What is the InChIKey of 2-(7-oxabicyclo[2.2.1]heptan-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is JFCGCTWGGNFTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c16-13-9-6-17-4-3-10(9)14-12(15-13)8-5-7-1-2-11(8)18-7/h7-8,11H,1-6H2,(H,14,15,16).
What are the key properties of 2-(7-oxabicyclo[2.2.1]heptan-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-(7-oxabicyclo[2.2.1]heptan-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 248.28 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxabicyclo[2.2.1]heptan-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136696219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).