4-[2-[5-(2-phenylethynyl)pyrimidin-2-yl]ethyl]cyclohexan-1-ol

C20H22N2O — CID 121299052

IUPAC4-[2-[5-(2-phenylethynyl)pyrimidin-2-yl]ethyl]cyclohexan-1-ol
SMILESOC1CCC(CCc2ncc(C#Cc3ccccc3)cn2)CC1
InChIInChI=1S/C20H22N2O/c23-19-11-8-17(9-12-19)10-13-20-21-14-18(15-22-20)7-6-16-4-2-1-3-5-16/h1-5,14-15,17,19,23H,8-13H2
InChIKeyZCQXFPILUXFVIF-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.36
Rot. Bonds3

About 4-[2-[5-(2-phenylethynyl)pyrimidin-2-yl]ethyl]cyclohexan-1-ol

4-[2-[5-(2-phenylethynyl)pyrimidin-2-yl]ethyl]cyclohexan-1-ol (PubChem CID 121299052) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 4-[2-[5-(2-phenylethynyl)pyrimidin-2-yl]ethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-[5-(2-phenylethynyl)pyrimidin-2-yl]ethyl]cyclohexan-1-ol
PubChem CID121299052
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name4-[2-[5-(2-phenylethynyl)pyrimidin-2-yl]ethyl]cyclohexan-1-ol
SMILESOC1CCC(CCc2ncc(C#Cc3ccccc3)cn2)CC1
InChIInChI=1S/C20H22N2O/c23-19-11-8-17(9-12-19)10-13-20-21-14-18(15-22-20)7-6-16-4-2-1-3-5-16/h1-5,14-15,17,19,23H,8-13H2
InChIKeyZCQXFPILUXFVIF-UHFFFAOYSA-N
XLogP3.36
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[2-[5-(2-phenylethynyl)pyrimidin-2-yl]ethyl]cyclohexan-1-ol?
The IUPAC name of 4-[2-[5-(2-phenylethynyl)pyrimidin-2-yl]ethyl]cyclohexan-1-ol (CID 121299052) is 4-[2-[5-(2-phenylethynyl)pyrimidin-2-yl]ethyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-[5-(2-phenylethynyl)pyrimidin-2-yl]ethyl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-[5-(2-phenylethynyl)pyrimidin-2-yl]ethyl]cyclohexan-1-ol is OC1CCC(CCc2ncc(C#Cc3ccccc3)cn2)CC1.
What is the InChIKey of 4-[2-[5-(2-phenylethynyl)pyrimidin-2-yl]ethyl]cyclohexan-1-ol?
The InChIKey is ZCQXFPILUXFVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c23-19-11-8-17(9-12-19)10-13-20-21-14-18(15-22-20)7-6-16-4-2-1-3-5-16/h1-5,14-15,17,19,23H,8-13H2.
What are the key properties of 4-[2-[5-(2-phenylethynyl)pyrimidin-2-yl]ethyl]cyclohexan-1-ol?
4-[2-[5-(2-phenylethynyl)pyrimidin-2-yl]ethyl]cyclohexan-1-ol has a molecular weight of 306.41 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(2-phenylethynyl)pyrimidin-2-yl]ethyl]cyclohexan-1-ol is sourced from PubChem (CID 121299052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).