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

C14H20N4O — CID 136899050

IUPAC4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-cyclopropyl-1H-pyrimidin-6-one
SMILESO=c1cc(N2C[C@@H]3CCCN[C@@H]3C2)nc(C2CC2)[nH]1
InChIInChI=1S/C14H20N4O/c19-13-6-12(16-14(17-13)9-3-4-9)18-7-10-2-1-5-15-11(10)8-18/h6,9-11,15H,1-5,7-8H2,(H,16,17,19)/t10-,11+/m0/s1
InChIKeyIMRXUGBWSXHLSG-WDEREUQCSA-N
MW260.34 g/mol
LogP0.84
Rot. Bonds2

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

4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-cyclopropyl-1H-pyrimidin-6-one (PubChem CID 136899050) has the molecular formula C14H20N4O and a molecular weight of 260.34 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-cyclopropyl-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-cyclopropyl-1H-pyrimidin-6-one
PubChem CID136899050
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-cyclopropyl-1H-pyrimidin-6-one
SMILESO=c1cc(N2C[C@@H]3CCCN[C@@H]3C2)nc(C2CC2)[nH]1
InChIInChI=1S/C14H20N4O/c19-13-6-12(16-14(17-13)9-3-4-9)18-7-10-2-1-5-15-11(10)8-18/h6,9-11,15H,1-5,7-8H2,(H,16,17,19)/t10-,11+/m0/s1
InChIKeyIMRXUGBWSXHLSG-WDEREUQCSA-N
XLogP0.84
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 50.84
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-cyclopropyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

4-[(2-amino-1-cyclopentylethyl)amino]-2-cyclopropyl-1H-pyrimidin-6-one
CID 136672017
4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136672456
4-(3-amino-4-methylpyrrolidin-1-yl)-2-cyclopropyl-1H-pyrimidin-6-one
CID 136677203
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
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
1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 136687983

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-cyclopropyl-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-cyclopropyl-1H-pyrimidin-6-one (CID 136899050) is 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-cyclopropyl-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-cyclopropyl-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-cyclopropyl-1H-pyrimidin-6-one is O=c1cc(N2C[C@@H]3CCCN[C@@H]3C2)nc(C2CC2)[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-cyclopropyl-1H-pyrimidin-6-one?
The InChIKey is IMRXUGBWSXHLSG-WDEREUQCSA-N. The full InChI is InChI=1S/C14H20N4O/c19-13-6-12(16-14(17-13)9-3-4-9)18-7-10-2-1-5-15-11(10)8-18/h6,9-11,15H,1-5,7-8H2,(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-cyclopropyl-1H-pyrimidin-6-one?
4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-cyclopropyl-1H-pyrimidin-6-one has a molecular weight of 260.34 g/mol, XLogP of 0.84, 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-cyclopropyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136899050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).