5-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)pyrimidine-2-carbonitrile

C12H13N3O2 — CID 171957575

IUPAC5-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)pyrimidine-2-carbonitrile
SMILESN#Cc1ncc(C2(O)CC3CCC(C2)O3)cn1
InChIInChI=1S/C12H13N3O2/c13-5-11-14-6-8(7-15-11)12(16)3-9-1-2-10(4-12)17-9/h6-7,9-10,16H,1-4H2
InChIKeyVZGHIVDZKPDKDM-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.88
Rot. Bonds1

About 5-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)pyrimidine-2-carbonitrile

5-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)pyrimidine-2-carbonitrile (PubChem CID 171957575) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 5-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)pyrimidine-2-carbonitrile
PubChem CID171957575
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name5-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)pyrimidine-2-carbonitrile
SMILESN#Cc1ncc(C2(O)CC3CCC(C2)O3)cn1
InChIInChI=1S/C12H13N3O2/c13-5-11-14-6-8(7-15-11)12(16)3-9-1-2-10(4-12)17-9/h6-7,9-10,16H,1-4H2
InChIKeyVZGHIVDZKPDKDM-UHFFFAOYSA-N
XLogP0.88
TPSA79.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)pyrimidine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)pyrimidine-2-carbonitrile?
The IUPAC name of 5-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)pyrimidine-2-carbonitrile (CID 171957575) is 5-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)pyrimidine-2-carbonitrile?
The canonical SMILES for 5-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)pyrimidine-2-carbonitrile is N#Cc1ncc(C2(O)CC3CCC(C2)O3)cn1.
What is the InChIKey of 5-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)pyrimidine-2-carbonitrile?
The InChIKey is VZGHIVDZKPDKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c13-5-11-14-6-8(7-15-11)12(16)3-9-1-2-10(4-12)17-9/h6-7,9-10,16H,1-4H2.
What are the key properties of 5-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)pyrimidine-2-carbonitrile?
5-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)pyrimidine-2-carbonitrile has a molecular weight of 231.25 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 171957575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).