4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-ethyl-1H-pyrimidin-6-one

C13H20N4O — CID 136687970

IUPAC4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(N2CCCC3CNCC32)cc(=O)[nH]1
InChIInChI=1S/C13H20N4O/c1-2-11-15-12(6-13(18)16-11)17-5-3-4-9-7-14-8-10(9)17/h6,9-10,14H,2-5,7-8H2,1H3,(H,15,16,18)
InChIKeyVFOXOJUVGQRXTE-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.52
Rot. Bonds2

About 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-ethyl-1H-pyrimidin-6-one

4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-ethyl-1H-pyrimidin-6-one (PubChem CID 136687970) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-ethyl-1H-pyrimidin-6-one
PubChem CID136687970
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(N2CCCC3CNCC32)cc(=O)[nH]1
InChIInChI=1S/C13H20N4O/c1-2-11-15-12(6-13(18)16-11)17-5-3-4-9-7-14-8-10(9)17/h6,9-10,14H,2-5,7-8H2,1H3,(H,15,16,18)
InChIKeyVFOXOJUVGQRXTE-UHFFFAOYSA-N
XLogP0.52
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-ethyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

4-(dimethylamino)-2-(piperidin-3-ylmethyl)-1H-pyrimidin-6-one
CID 136345065
4-[(2-amino-1-cyclopentylethyl)amino]-2-ethyl-1H-pyrimidin-6-one
CID 136672018
4-[(2-amino-1-cyclopentylethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136672023
4-(3-amino-4-methylpyrrolidin-1-yl)-2-ethyl-1H-pyrimidin-6-one
CID 136677202
4-(3-amino-4-methylpyrrolidin-1-yl)-2-methyl-1H-pyrimidin-6-one
CID 136677207
4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-cyclopropyl-1H-pyrimidin-6-one
CID 136687963
4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-methyl-1H-pyrimidin-6-one
CID 136687964
4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-1H-pyrimidin-6-one
CID 136687966
4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136687968
1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 136687978
1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 136687979
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 136687982

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-ethyl-1H-pyrimidin-6-one (CID 136687970) is 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-ethyl-1H-pyrimidin-6-one is CCc1nc(N2CCCC3CNCC32)cc(=O)[nH]1.
What is the InChIKey of 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-ethyl-1H-pyrimidin-6-one?
The InChIKey is VFOXOJUVGQRXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-2-11-15-12(6-13(18)16-11)17-5-3-4-9-7-14-8-10(9)17/h6,9-10,14H,2-5,7-8H2,1H3,(H,15,16,18).
What are the key properties of 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-ethyl-1H-pyrimidin-6-one?
4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-ethyl-1H-pyrimidin-6-one has a molecular weight of 248.33 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136687970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).