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

C14H22N4O — CID 136899054

IUPAC4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(N2C[C@@H]3CCCN[C@@H]3C2)cc(=O)[nH]1
InChIInChI=1S/C14H22N4O/c1-9(2)14-16-12(6-13(19)17-14)18-7-10-4-3-5-15-11(10)8-18/h6,9-11,15H,3-5,7-8H2,1-2H3,(H,16,17,19)/t10-,11+/m0/s1
InChIKeyLMJYDHRNORLHTL-WDEREUQCSA-N
MW262.36 g/mol
LogP1.08
Rot. Bonds2

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

4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136899054) has the molecular formula C14H22N4O and a molecular weight of 262.36 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-propan-2-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]-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136899054
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(N2C[C@@H]3CCCN[C@@H]3C2)cc(=O)[nH]1
InChIInChI=1S/C14H22N4O/c1-9(2)14-16-12(6-13(19)17-14)18-7-10-4-3-5-15-11(10)8-18/h6,9-11,15H,3-5,7-8H2,1-2H3,(H,16,17,19)/t10-,11+/m0/s1
InChIKeyLMJYDHRNORLHTL-WDEREUQCSA-N
XLogP1.08
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.08
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-propan-2-yl-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-propan-2-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]-2-propan-2-yl-1H-pyrimidin-6-one (CID 136899054) is 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-propan-2-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]-2-propan-2-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]-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(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-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is LMJYDHRNORLHTL-WDEREUQCSA-N. The full InChI is InChI=1S/C14H22N4O/c1-9(2)14-16-12(6-13(19)17-14)18-7-10-4-3-5-15-11(10)8-18/h6,9-11,15H,3-5,7-8H2,1-2H3,(H,16,17,19)/t10-,11+/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-propan-2-yl-1H-pyrimidin-6-one?
4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 262.36 g/mol, XLogP of 1.08, 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-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136899054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).