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

C13H20N4O — CID 137010504

IUPAC4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(N2C[C@@H]3CCCN[C@@H]3C2)cc(=O)[nH]1
InChIInChI=1S/C13H20N4O/c1-2-11-15-12(6-13(18)16-11)17-7-9-4-3-5-14-10(9)8-17/h6,9-10,14H,2-5,7-8H2,1H3,(H,15,16,18)/t9-,10+/m0/s1
InChIKeyDNSKZFBVPXBXCT-VHSXEESVSA-N
MW248.33 g/mol
LogP0.52
Rot. Bonds2

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

4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-ethyl-1H-pyrimidin-6-one (PubChem CID 137010504) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-ethyl-1H-pyrimidin-6-one
PubChem CID137010504
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(N2C[C@@H]3CCCN[C@@H]3C2)cc(=O)[nH]1
InChIInChI=1S/C13H20N4O/c1-2-11-15-12(6-13(18)16-11)17-7-9-4-3-5-14-10(9)8-17/h6,9-10,14H,2-5,7-8H2,1H3,(H,15,16,18)/t9-,10+/m0/s1
InChIKeyDNSKZFBVPXBXCT-VHSXEESVSA-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-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-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
4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-ethyl-1H-pyrimidin-6-one
CID 136687970
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

Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-ethyl-1H-pyrimidin-6-one (CID 137010504) is 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-ethyl-1H-pyrimidin-6-one is CCc1nc(N2C[C@@H]3CCCN[C@@H]3C2)cc(=O)[nH]1.
What is the InChIKey of 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-ethyl-1H-pyrimidin-6-one?
The InChIKey is DNSKZFBVPXBXCT-VHSXEESVSA-N. The full InChI is InChI=1S/C13H20N4O/c1-2-11-15-12(6-13(18)16-11)17-7-9-4-3-5-14-10(9)8-17/h6,9-10,14H,2-5,7-8H2,1H3,(H,15,16,18)/t9-,10+/m0/s1.
What are the key properties of 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-ethyl-1H-pyrimidin-6-one?
4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-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-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137010504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).