[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]-pyrimidin-2-ylmethanone

C13H13N5O2 — CID 100623698

IUPAC[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]-pyrimidin-2-ylmethanone
SMILESO=C(c1ncccn1)N1CC[C@H](Oc2cccnn2)C1
InChIInChI=1S/C13H13N5O2/c19-13(12-14-5-2-6-15-12)18-8-4-10(9-18)20-11-3-1-7-16-17-11/h1-3,5-7,10H,4,8-9H2/t10-/m0/s1
InChIKeyOSHNYPAUHKZVPQ-JTQLQIEISA-N
MW271.28 g/mol
LogP0.56
Rot. Bonds3

About [(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]-pyrimidin-2-ylmethanone

[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]-pyrimidin-2-ylmethanone (PubChem CID 100623698) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is [(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]-pyrimidin-2-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]-pyrimidin-2-ylmethanone
PubChem CID100623698
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]-pyrimidin-2-ylmethanone
SMILESO=C(c1ncccn1)N1CC[C@H](Oc2cccnn2)C1
InChIInChI=1S/C13H13N5O2/c19-13(12-14-5-2-6-15-12)18-8-4-10(9-18)20-11-3-1-7-16-17-11/h1-3,5-7,10H,4,8-9H2/t10-/m0/s1
InChIKeyOSHNYPAUHKZVPQ-JTQLQIEISA-N
XLogP0.56
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]-pyrimidin-2-ylmethanone?
The IUPAC name of [(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]-pyrimidin-2-ylmethanone (CID 100623698) is [(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]-pyrimidin-2-ylmethanone.
What is the SMILES notation for [(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]-pyrimidin-2-ylmethanone?
The canonical SMILES for [(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]-pyrimidin-2-ylmethanone is O=C(c1ncccn1)N1CC[C@H](Oc2cccnn2)C1.
What is the InChIKey of [(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]-pyrimidin-2-ylmethanone?
The InChIKey is OSHNYPAUHKZVPQ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13N5O2/c19-13(12-14-5-2-6-15-12)18-8-4-10(9-18)20-11-3-1-7-16-17-11/h1-3,5-7,10H,4,8-9H2/t10-/m0/s1.
What are the key properties of [(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]-pyrimidin-2-ylmethanone?
[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]-pyrimidin-2-ylmethanone has a molecular weight of 271.28 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]-pyrimidin-2-ylmethanone is sourced from PubChem (CID 100623698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).