[3-[5-(2-phenylethynyl)pyrimidin-2-yl]oxycyclobutyl]methanol

C17H16N2O2 — CID 52917109

IUPAC[3-[5-(2-phenylethynyl)pyrimidin-2-yl]oxycyclobutyl]methanol
SMILESOCC1CC(Oc2ncc(C#Cc3ccccc3)cn2)C1
InChIInChI=1S/C17H16N2O2/c20-12-15-8-16(9-15)21-17-18-10-14(11-19-17)7-6-13-4-2-1-3-5-13/h1-5,10-11,15-16,20H,8-9,12H2
InChIKeyHBTDBGUTXAUFSW-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.03
Rot. Bonds3

About [3-[5-(2-phenylethynyl)pyrimidin-2-yl]oxycyclobutyl]methanol

[3-[5-(2-phenylethynyl)pyrimidin-2-yl]oxycyclobutyl]methanol (PubChem CID 52917109) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is [3-[5-(2-phenylethynyl)pyrimidin-2-yl]oxycyclobutyl]methanol.

Molecular Properties

Compound Name[3-[5-(2-phenylethynyl)pyrimidin-2-yl]oxycyclobutyl]methanol
PubChem CID52917109
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name[3-[5-(2-phenylethynyl)pyrimidin-2-yl]oxycyclobutyl]methanol
SMILESOCC1CC(Oc2ncc(C#Cc3ccccc3)cn2)C1
InChIInChI=1S/C17H16N2O2/c20-12-15-8-16(9-15)21-17-18-10-14(11-19-17)7-6-13-4-2-1-3-5-13/h1-5,10-11,15-16,20H,8-9,12H2
InChIKeyHBTDBGUTXAUFSW-UHFFFAOYSA-N
XLogP2.03
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[5-(2-phenylethynyl)pyrimidin-2-yl]oxycyclobutyl]methanol?
The IUPAC name of [3-[5-(2-phenylethynyl)pyrimidin-2-yl]oxycyclobutyl]methanol (CID 52917109) is [3-[5-(2-phenylethynyl)pyrimidin-2-yl]oxycyclobutyl]methanol.
What is the SMILES notation for [3-[5-(2-phenylethynyl)pyrimidin-2-yl]oxycyclobutyl]methanol?
The canonical SMILES for [3-[5-(2-phenylethynyl)pyrimidin-2-yl]oxycyclobutyl]methanol is OCC1CC(Oc2ncc(C#Cc3ccccc3)cn2)C1.
What is the InChIKey of [3-[5-(2-phenylethynyl)pyrimidin-2-yl]oxycyclobutyl]methanol?
The InChIKey is HBTDBGUTXAUFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c20-12-15-8-16(9-15)21-17-18-10-14(11-19-17)7-6-13-4-2-1-3-5-13/h1-5,10-11,15-16,20H,8-9,12H2.
What are the key properties of [3-[5-(2-phenylethynyl)pyrimidin-2-yl]oxycyclobutyl]methanol?
[3-[5-(2-phenylethynyl)pyrimidin-2-yl]oxycyclobutyl]methanol has a molecular weight of 280.33 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(2-phenylethynyl)pyrimidin-2-yl]oxycyclobutyl]methanol is sourced from PubChem (CID 52917109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).