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

C12H18N4O — CID 136730849

IUPAC4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(N2C[C@H]3CNC[C@H]3C2)cc(=O)[nH]1
InChIInChI=1S/C12H18N4O/c1-2-10-14-11(3-12(17)15-10)16-6-8-4-13-5-9(8)7-16/h3,8-9,13H,2,4-7H2,1H3,(H,14,15,17)/t8-,9+
InChIKeyPEYCLKZBGCLUOH-DTORHVGOSA-N
MW234.30 g/mol
LogP-0.01
Rot. Bonds2

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

4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethyl-1H-pyrimidin-6-one (PubChem CID 136730849) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethyl-1H-pyrimidin-6-one
PubChem CID136730849
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(N2C[C@H]3CNC[C@H]3C2)cc(=O)[nH]1
InChIInChI=1S/C12H18N4O/c1-2-10-14-11(3-12(17)15-10)16-6-8-4-13-5-9(8)7-16/h3,8-9,13H,2,4-7H2,1H3,(H,14,15,17)/t8-,9+
InChIKeyPEYCLKZBGCLUOH-DTORHVGOSA-N
XLogP-0.01
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

2-ethyl-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
CID 136974111
2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrido[1,2-a]pyrimidin-4-one
CID 117774842
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-methylpyrimidin-4-one
CID 139511856
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
2-(2-aminoethyl)-4-pyrrolidin-1-yl-1H-pyrimidin-6-one
CID 136326818
4-pyrrolidin-1-yl-2-pyrrolidin-3-yl-1H-pyrimidin-6-one
CID 136345035
4-(3-amino-4-methylpyrrolidin-1-yl)-2-ethyl-1H-pyrimidin-6-one
CID 136677202
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 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) is 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethyl-1H-pyrimidin-6-one is CCc1nc(N2C[C@H]3CNC[C@H]3C2)cc(=O)[nH]1.
What is the InChIKey of 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethyl-1H-pyrimidin-6-one?
The InChIKey is PEYCLKZBGCLUOH-DTORHVGOSA-N. The full InChI is InChI=1S/C12H18N4O/c1-2-10-14-11(3-12(17)15-10)16-6-8-4-13-5-9(8)7-16/h3,8-9,13H,2,4-7H2,1H3,(H,14,15,17)/t8-,9+.
What are the key properties of 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethyl-1H-pyrimidin-6-one?
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethyl-1H-pyrimidin-6-one has a molecular weight of 234.30 g/mol, XLogP of -0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136730849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).