4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopropyl-1H-pyrimidin-6-one

C13H18N4O — CID 136730850

IUPAC4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopropyl-1H-pyrimidin-6-one
SMILESO=c1cc(N2C[C@H]3CNC[C@H]3C2)nc(C2CC2)[nH]1
InChIInChI=1S/C13H18N4O/c18-12-3-11(15-13(16-12)8-1-2-8)17-6-9-4-14-5-10(9)7-17/h3,8-10,14H,1-2,4-7H2,(H,15,16,18)/t9-,10+
InChIKeyHQMSSHLTTLWBFD-AOOOYVTPSA-N
MW246.31 g/mol
LogP0.30
Rot. Bonds2

About 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopropyl-1H-pyrimidin-6-one

4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopropyl-1H-pyrimidin-6-one (PubChem CID 136730850) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopropyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopropyl-1H-pyrimidin-6-one
PubChem CID136730850
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopropyl-1H-pyrimidin-6-one
SMILESO=c1cc(N2C[C@H]3CNC[C@H]3C2)nc(C2CC2)[nH]1
InChIInChI=1S/C13H18N4O/c18-12-3-11(15-13(16-12)8-1-2-8)17-6-9-4-14-5-10(9)7-17/h3,8-10,14H,1-2,4-7H2,(H,15,16,18)/t9-,10+
InChIKeyHQMSSHLTTLWBFD-AOOOYVTPSA-N
XLogP0.30
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopropyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-amino-3-methylpyrimidin-4-one
CID 173826240
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-amino-1H-pyrimidin-6-one
CID 173826265
4-(dimethylamino)-2-pyrrolidin-3-yl-1H-pyrimidin-6-one
CID 136326816
4-pyrrolidin-1-yl-2-pyrrolidin-3-yl-1H-pyrimidin-6-one
CID 136345035
4-(3-amino-4-methylpyrrolidin-1-yl)-2-cyclopropyl-1H-pyrimidin-6-one
CID 136677203
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethyl-1H-pyrimidin-6-one
CID 136730849
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-1H-pyrimidin-6-one
CID 136730854
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1H-pyrimidin-6-one
CID 136730856
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136730857
4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-cyclopropyl-1H-pyrimidin-6-one
CID 136794225
2-cyclopropyl-4-[3-methyl-3-(methylaminomethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136876801
4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-cyclopropyl-1H-pyrimidin-6-one
CID 136900919

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopropyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopropyl-1H-pyrimidin-6-one (CID 136730850) is 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopropyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopropyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopropyl-1H-pyrimidin-6-one is O=c1cc(N2C[C@H]3CNC[C@H]3C2)nc(C2CC2)[nH]1.
What is the InChIKey of 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopropyl-1H-pyrimidin-6-one?
The InChIKey is HQMSSHLTTLWBFD-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H18N4O/c18-12-3-11(15-13(16-12)8-1-2-8)17-6-9-4-14-5-10(9)7-17/h3,8-10,14H,1-2,4-7H2,(H,15,16,18)/t9-,10+.
What are the key properties of 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopropyl-1H-pyrimidin-6-one?
4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopropyl-1H-pyrimidin-6-one has a molecular weight of 246.31 g/mol, XLogP of 0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopropyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136730850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).