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

C10H14N4O — CID 136730856

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

4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1H-pyrimidin-6-one (PubChem CID 136730856) has the molecular formula C10H14N4O and a molecular weight of 206.25 g/mol. Its IUPAC name is 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1H-pyrimidin-6-one
• PubChem CID: 136730856
• Molecular Formula: C10H14N4O
• Molecular Weight: 206.25 g/mol
• Exact Mass: 206.12
• IUPAC Name: 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1H-pyrimidin-6-one
• SMILES: O=c1cc(N2C[C@H]3CNC[C@H]3C2)nc[nH]1
• InChI: InChI=1S/C10H14N4O/c15-10-1-9(12-6-13-10)14-4-7-2-11-3-8(7)5-14/h1,6-8,11H,2-5H2,(H,12,13,15)/t7-,8+
• InChIKey: DWQZJBFHYNNBNL-OCAPTIKFSA-N
• XLogP: -0.57
• TPSA: 61.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	206.25
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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]-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]-1H-pyrimidin-6-one (CID 136730856) is 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-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]-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]-1H-pyrimidin-6-one is O=c1cc(N2C[C@H]3CNC[C@H]3C2)nc[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]-1H-pyrimidin-6-one?

The InChIKey is DWQZJBFHYNNBNL-OCAPTIKFSA-N. The full InChI is InChI=1S/C10H14N4O/c15-10-1-9(12-6-13-10)14-4-7-2-11-3-8(7)5-14/h1,6-8,11H,2-5H2,(H,12,13,15)/t7-,8+.

What are the key properties of 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1H-pyrimidin-6-one?

4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1H-pyrimidin-6-one has a molecular weight of 206.25 g/mol, XLogP of -0.57, 1 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]-1H-pyrimidin-6-one is sourced from PubChem (CID 136730856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).