4-[2-(3-chlorophenyl)ethynyl]-1-pyrimidin-2-ylpiperidin-4-ol

C17H16ClN3O — CID 69322850

IUPAC4-[2-(3-chlorophenyl)ethynyl]-1-pyrimidin-2-ylpiperidin-4-ol
SMILESOC1(C#Cc2cccc(Cl)c2)CCN(c2ncccn2)CC1
InChIInChI=1S/C17H16ClN3O/c18-15-4-1-3-14(13-15)5-6-17(22)7-11-21(12-8-17)16-19-9-2-10-20-16/h1-4,9-10,13,22H,7-8,11-12H2
InChIKeyLRKFWMPTJGWZNA-UHFFFAOYSA-N
MW313.79 g/mol
LogP2.51
Rot. Bonds1

About 4-[2-(3-chlorophenyl)ethynyl]-1-pyrimidin-2-ylpiperidin-4-ol

4-[2-(3-chlorophenyl)ethynyl]-1-pyrimidin-2-ylpiperidin-4-ol (PubChem CID 69322850) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is 4-[2-(3-chlorophenyl)ethynyl]-1-pyrimidin-2-ylpiperidin-4-ol.

Molecular Properties

Compound Name4-[2-(3-chlorophenyl)ethynyl]-1-pyrimidin-2-ylpiperidin-4-ol
PubChem CID69322850
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC Name4-[2-(3-chlorophenyl)ethynyl]-1-pyrimidin-2-ylpiperidin-4-ol
SMILESOC1(C#Cc2cccc(Cl)c2)CCN(c2ncccn2)CC1
InChIInChI=1S/C17H16ClN3O/c18-15-4-1-3-14(13-15)5-6-17(22)7-11-21(12-8-17)16-19-9-2-10-20-16/h1-4,9-10,13,22H,7-8,11-12H2
InChIKeyLRKFWMPTJGWZNA-UHFFFAOYSA-N
XLogP2.51
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 52.51
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 4-[2-(3-chlorophenyl)ethynyl]-1-pyrimidin-2-ylpiperidin-4-ol?
The IUPAC name of 4-[2-(3-chlorophenyl)ethynyl]-1-pyrimidin-2-ylpiperidin-4-ol (CID 69322850) is 4-[2-(3-chlorophenyl)ethynyl]-1-pyrimidin-2-ylpiperidin-4-ol.
What is the SMILES notation for 4-[2-(3-chlorophenyl)ethynyl]-1-pyrimidin-2-ylpiperidin-4-ol?
The canonical SMILES for 4-[2-(3-chlorophenyl)ethynyl]-1-pyrimidin-2-ylpiperidin-4-ol is OC1(C#Cc2cccc(Cl)c2)CCN(c2ncccn2)CC1.
What is the InChIKey of 4-[2-(3-chlorophenyl)ethynyl]-1-pyrimidin-2-ylpiperidin-4-ol?
The InChIKey is LRKFWMPTJGWZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O/c18-15-4-1-3-14(13-15)5-6-17(22)7-11-21(12-8-17)16-19-9-2-10-20-16/h1-4,9-10,13,22H,7-8,11-12H2.
What are the key properties of 4-[2-(3-chlorophenyl)ethynyl]-1-pyrimidin-2-ylpiperidin-4-ol?
4-[2-(3-chlorophenyl)ethynyl]-1-pyrimidin-2-ylpiperidin-4-ol has a molecular weight of 313.79 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chlorophenyl)ethynyl]-1-pyrimidin-2-ylpiperidin-4-ol is sourced from PubChem (CID 69322850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).