1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyrimidin-2-ylsulfanylethanone

C13H18N4OS — CID 50975143

IUPAC1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyrimidin-2-ylsulfanylethanone
SMILESO=C(CSc1ncccn1)N1[C@H]2CCNC[C@@H]1CC2
InChIInChI=1S/C13H18N4OS/c18-12(9-19-13-15-5-1-6-16-13)17-10-2-3-11(17)8-14-7-4-10/h1,5-6,10-11,14H,2-4,7-9H2/t10-,11+/m1/s1
InChIKeyAIAYSOQJHNNBBD-MNOVXSKESA-N
MW278.38 g/mol
LogP0.92
Rot. Bonds3

About 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyrimidin-2-ylsulfanylethanone

1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyrimidin-2-ylsulfanylethanone (PubChem CID 50975143) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyrimidin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyrimidin-2-ylsulfanylethanone
PubChem CID50975143
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyrimidin-2-ylsulfanylethanone
SMILESO=C(CSc1ncccn1)N1[C@H]2CCNC[C@@H]1CC2
InChIInChI=1S/C13H18N4OS/c18-12(9-19-13-15-5-1-6-16-13)17-10-2-3-11(17)8-14-7-4-10/h1,5-6,10-11,14H,2-4,7-9H2/t10-,11+/m1/s1
InChIKeyAIAYSOQJHNNBBD-MNOVXSKESA-N
XLogP0.92
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyrimidin-2-ylsulfanylethanone?
The IUPAC name of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyrimidin-2-ylsulfanylethanone (CID 50975143) is 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyrimidin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyrimidin-2-ylsulfanylethanone?
The canonical SMILES for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyrimidin-2-ylsulfanylethanone is O=C(CSc1ncccn1)N1[C@H]2CCNC[C@@H]1CC2.
What is the InChIKey of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyrimidin-2-ylsulfanylethanone?
The InChIKey is AIAYSOQJHNNBBD-MNOVXSKESA-N. The full InChI is InChI=1S/C13H18N4OS/c18-12(9-19-13-15-5-1-6-16-13)17-10-2-3-11(17)8-14-7-4-10/h1,5-6,10-11,14H,2-4,7-9H2/t10-,11+/m1/s1.
What are the key properties of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyrimidin-2-ylsulfanylethanone?
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyrimidin-2-ylsulfanylethanone has a molecular weight of 278.38 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyrimidin-2-ylsulfanylethanone is sourced from PubChem (CID 50975143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).