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

C11H16N4O — CID 136899053

IUPAC4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1H-pyrimidin-6-one
SMILESO=c1cc(N2C[C@@H]3CCCN[C@@H]3C2)nc[nH]1
InChIInChI=1S/C11H16N4O/c16-11-4-10(13-7-14-11)15-5-8-2-1-3-12-9(8)6-15/h4,7-9,12H,1-3,5-6H2,(H,13,14,16)/t8-,9+/m0/s1
InChIKeyDPAYXHARCDJVHF-DTWKUNHWSA-N
MW220.28 g/mol
LogP-0.04
Rot. Bonds1

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

4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1H-pyrimidin-6-one (PubChem CID 136899053) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-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]-1H-pyrimidin-6-one
PubChem CID136899053
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC Name4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1H-pyrimidin-6-one
SMILESO=c1cc(N2C[C@@H]3CCCN[C@@H]3C2)nc[nH]1
InChIInChI=1S/C11H16N4O/c16-11-4-10(13-7-14-11)15-5-8-2-1-3-12-9(8)6-15/h4,7-9,12H,1-3,5-6H2,(H,13,14,16)/t8-,9+/m0/s1
InChIKeyDPAYXHARCDJVHF-DTWKUNHWSA-N
XLogP-0.04
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 5-0.04
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]-1H-pyrimidin-6-one with MolForge

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Related Compounds

6-(3,6-Diazabicyclo[3.2.1]octan-6-yl)-3-methylpyrimidin-4-one
CID 139427171
4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-amino-1H-pyrimidin-6-one
CID 136687962
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)-5-chloro-1H-pyrimidin-6-one
CID 136687965
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)-5-bromo-1H-pyrimidin-6-one
CID 136687967
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-(6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 136687981
4-[(3,3-dimethylpiperidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136733820

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]-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]-1H-pyrimidin-6-one (CID 136899053) is 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-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]-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]-1H-pyrimidin-6-one is O=c1cc(N2C[C@@H]3CCCN[C@@H]3C2)nc[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]-1H-pyrimidin-6-one?
The InChIKey is DPAYXHARCDJVHF-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H16N4O/c16-11-4-10(13-7-14-11)15-5-8-2-1-3-12-9(8)6-15/h4,7-9,12H,1-3,5-6H2,(H,13,14,16)/t8-,9+/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]-1H-pyrimidin-6-one?
4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1H-pyrimidin-6-one has a molecular weight of 220.28 g/mol, XLogP of -0.04, 1 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]-1H-pyrimidin-6-one is sourced from PubChem (CID 136899053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).