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

C13H20N4O — CID 136730857

IUPAC4-[(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
SMILESCC(C)c1nc(N2C[C@H]3CNC[C@H]3C2)cc(=O)[nH]1
InChIInChI=1S/C13H20N4O/c1-8(2)13-15-11(3-12(18)16-13)17-6-9-4-14-5-10(9)7-17/h3,8-10,14H,4-7H2,1-2H3,(H,15,16,18)/t9-,10+
InChIKeyKGGNGQNAJIFGFP-AOOOYVTPSA-N
MW248.33 g/mol
LogP0.55
Rot. Bonds2

About 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

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 (PubChem CID 136730857) has the molecular formula C13H20N4O and a molecular weight of 248.33 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-propan-2-yl-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-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136730857
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name4-[(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
SMILESCC(C)c1nc(N2C[C@H]3CNC[C@H]3C2)cc(=O)[nH]1
InChIInChI=1S/C13H20N4O/c1-8(2)13-15-11(3-12(18)16-13)17-6-9-4-14-5-10(9)7-17/h3,8-10,14H,4-7H2,1-2H3,(H,15,16,18)/t9-,10+
InChIKeyKGGNGQNAJIFGFP-AOOOYVTPSA-N
XLogP0.55
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.55
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-propan-2-yl-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-[(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-[(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

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-propan-2-yl-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-propan-2-yl-1H-pyrimidin-6-one (CID 136730857) is 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.
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-propan-2-yl-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-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(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-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is KGGNGQNAJIFGFP-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H20N4O/c1-8(2)13-15-11(3-12(18)16-13)17-6-9-4-14-5-10(9)7-17/h3,8-10,14H,4-7H2,1-2H3,(H,15,16,18)/t9-,10+.
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-propan-2-yl-1H-pyrimidin-6-one?
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 has a molecular weight of 248.33 g/mol, XLogP of 0.55, 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-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136730857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).