(1S,4S)-5-(2-pyridin-2-ylpyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane

C14H14N4O — CID 141429230

IUPAC(1S,4S)-5-(2-pyridin-2-ylpyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESc1ccc(-c2nccc(N3C[C@@H]4C[C@H]3CO4)n2)nc1
InChIInChI=1S/C14H14N4O/c1-2-5-15-12(3-1)14-16-6-4-13(17-14)18-8-11-7-10(18)9-19-11/h1-6,10-11H,7-9H2/t10-,11-/m0/s1
InChIKeyWEPIJXPBTNHREI-QWRGUYRKSA-N
MW254.29 g/mol
LogP1.52
Rot. Bonds2

About (1S,4S)-5-(2-pyridin-2-ylpyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane

(1S,4S)-5-(2-pyridin-2-ylpyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 141429230) has the molecular formula C14H14N4O and a molecular weight of 254.29 g/mol. Its IUPAC name is (1S,4S)-5-(2-pyridin-2-ylpyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-5-(2-pyridin-2-ylpyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID141429230
Molecular FormulaC14H14N4O
Molecular Weight254.29 g/mol
Exact Mass254.12
IUPAC Name(1S,4S)-5-(2-pyridin-2-ylpyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESc1ccc(-c2nccc(N3C[C@@H]4C[C@H]3CO4)n2)nc1
InChIInChI=1S/C14H14N4O/c1-2-5-15-12(3-1)14-16-6-4-13(17-14)18-8-11-7-10(18)9-19-11/h1-6,10-11H,7-9H2/t10-,11-/m0/s1
InChIKeyWEPIJXPBTNHREI-QWRGUYRKSA-N
XLogP1.52
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-(2-pyridin-2-ylpyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-5-(2-pyridin-2-ylpyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane (CID 141429230) is (1S,4S)-5-(2-pyridin-2-ylpyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-5-(2-pyridin-2-ylpyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-5-(2-pyridin-2-ylpyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane is c1ccc(-c2nccc(N3C[C@@H]4C[C@H]3CO4)n2)nc1.
What is the InChIKey of (1S,4S)-5-(2-pyridin-2-ylpyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is WEPIJXPBTNHREI-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H14N4O/c1-2-5-15-12(3-1)14-16-6-4-13(17-14)18-8-11-7-10(18)9-19-11/h1-6,10-11H,7-9H2/t10-,11-/m0/s1.
What are the key properties of (1S,4S)-5-(2-pyridin-2-ylpyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane?
(1S,4S)-5-(2-pyridin-2-ylpyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 254.29 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-(2-pyridin-2-ylpyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 141429230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).