2-chloro-5-[3-(2-phenylethynyl)-2-pyridinyl]pyrimidine

C17H10ClN3 — CID 163560409

IUPAC2-chloro-5-[3-(2-phenylethynyl)-2-pyridinyl]pyrimidine
SMILESClc1ncc(-c2ncccc2C#Cc2ccccc2)cn1
InChIInChI=1S/C17H10ClN3/c18-17-20-11-15(12-21-17)16-14(7-4-10-19-16)9-8-13-5-2-1-3-6-13/h1-7,10-12H
InChIKeyFQTLMJIMCLRPGG-UHFFFAOYSA-N
MW291.74 g/mol
LogP3.59
Rot. Bonds1

About 2-chloro-5-[3-(2-phenylethynyl)-2-pyridinyl]pyrimidine

2-chloro-5-[3-(2-phenylethynyl)-2-pyridinyl]pyrimidine (PubChem CID 163560409) has the molecular formula C17H10ClN3 and a molecular weight of 291.74 g/mol. Its IUPAC name is 2-chloro-5-[3-(2-phenylethynyl)-2-pyridinyl]pyrimidine.

Molecular Properties

Compound Name2-chloro-5-[3-(2-phenylethynyl)-2-pyridinyl]pyrimidine
PubChem CID163560409
Molecular FormulaC17H10ClN3
Molecular Weight291.74 g/mol
Exact Mass291.06
IUPAC Name2-chloro-5-[3-(2-phenylethynyl)-2-pyridinyl]pyrimidine
SMILESClc1ncc(-c2ncccc2C#Cc2ccccc2)cn1
InChIInChI=1S/C17H10ClN3/c18-17-20-11-15(12-21-17)16-14(7-4-10-19-16)9-8-13-5-2-1-3-6-13/h1-7,10-12H
InChIKeyFQTLMJIMCLRPGG-UHFFFAOYSA-N
XLogP3.59
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 53.59
H-Bond Donors ≤ 50
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 2-chloro-5-[3-(2-phenylethynyl)-2-pyridinyl]pyrimidine?
The IUPAC name of 2-chloro-5-[3-(2-phenylethynyl)-2-pyridinyl]pyrimidine (CID 163560409) is 2-chloro-5-[3-(2-phenylethynyl)-2-pyridinyl]pyrimidine.
What is the SMILES notation for 2-chloro-5-[3-(2-phenylethynyl)-2-pyridinyl]pyrimidine?
The canonical SMILES for 2-chloro-5-[3-(2-phenylethynyl)-2-pyridinyl]pyrimidine is Clc1ncc(-c2ncccc2C#Cc2ccccc2)cn1.
What is the InChIKey of 2-chloro-5-[3-(2-phenylethynyl)-2-pyridinyl]pyrimidine?
The InChIKey is FQTLMJIMCLRPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN3/c18-17-20-11-15(12-21-17)16-14(7-4-10-19-16)9-8-13-5-2-1-3-6-13/h1-7,10-12H.
What are the key properties of 2-chloro-5-[3-(2-phenylethynyl)-2-pyridinyl]pyrimidine?
2-chloro-5-[3-(2-phenylethynyl)-2-pyridinyl]pyrimidine has a molecular weight of 291.74 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-(2-phenylethynyl)-2-pyridinyl]pyrimidine is sourced from PubChem (CID 163560409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).