[(3aS,7aS)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-pyrazin-2-ylmethanone

C16H18N6O — CID 124794019

IUPAC[(3aS,7aS)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)N1C[C@H]2CCN(c3ncccn3)C[C@H]2C1
InChIInChI=1S/C16H18N6O/c23-15(14-8-17-5-6-18-14)22-9-12-2-7-21(10-13(12)11-22)16-19-3-1-4-20-16/h1,3-6,8,12-13H,2,7,9-11H2/t12-,13+/m1/s1
InChIKeyPVMMFJHZANLCTH-OLZOCXBDSA-N
MW310.36 g/mol
LogP0.87
Rot. Bonds2

About [(3aS,7aS)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-pyrazin-2-ylmethanone

[(3aS,7aS)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-pyrazin-2-ylmethanone (PubChem CID 124794019) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is [(3aS,7aS)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[(3aS,7aS)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-pyrazin-2-ylmethanone
PubChem CID124794019
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name[(3aS,7aS)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)N1C[C@H]2CCN(c3ncccn3)C[C@H]2C1
InChIInChI=1S/C16H18N6O/c23-15(14-8-17-5-6-18-14)22-9-12-2-7-21(10-13(12)11-22)16-19-3-1-4-20-16/h1,3-6,8,12-13H,2,7,9-11H2/t12-,13+/m1/s1
InChIKeyPVMMFJHZANLCTH-OLZOCXBDSA-N
XLogP0.87
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aS,7aS)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-pyrazin-2-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [(3aS,7aS)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-pyrazin-2-ylmethanone (CID 124794019) is [(3aS,7aS)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [(3aS,7aS)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [(3aS,7aS)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-pyrazin-2-ylmethanone is O=C(c1cnccn1)N1C[C@H]2CCN(c3ncccn3)C[C@H]2C1.
What is the InChIKey of [(3aS,7aS)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-pyrazin-2-ylmethanone?
The InChIKey is PVMMFJHZANLCTH-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H18N6O/c23-15(14-8-17-5-6-18-14)22-9-12-2-7-21(10-13(12)11-22)16-19-3-1-4-20-16/h1,3-6,8,12-13H,2,7,9-11H2/t12-,13+/m1/s1.
What are the key properties of [(3aS,7aS)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-pyrazin-2-ylmethanone?
[(3aS,7aS)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-pyrazin-2-ylmethanone has a molecular weight of 310.36 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 124794019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).