5-[2-(3-chlorophenyl)ethynyl]pyrimidine

C12H7ClN2 — CID 24894086

IUPAC5-[2-(3-chlorophenyl)ethynyl]pyrimidine
SMILESClc1cccc(C#Cc2cncnc2)c1
InChIInChI=1S/C12H7ClN2/c13-12-3-1-2-10(6-12)4-5-11-7-14-9-15-8-11/h1-3,6-9H
InChIKeyBYUKCJHVLPJKLQ-UHFFFAOYSA-N
MW214.65 g/mol
LogP2.53
Rot. Bonds

About 5-[2-(3-chlorophenyl)ethynyl]pyrimidine

5-[2-(3-chlorophenyl)ethynyl]pyrimidine (PubChem CID 24894086) has the molecular formula C12H7ClN2 and a molecular weight of 214.65 g/mol. Its IUPAC name is 5-[2-(3-chlorophenyl)ethynyl]pyrimidine.

Molecular Properties

Compound Name5-[2-(3-chlorophenyl)ethynyl]pyrimidine
PubChem CID24894086
Molecular FormulaC12H7ClN2
Molecular Weight214.65 g/mol
Exact Mass214.03
IUPAC Name5-[2-(3-chlorophenyl)ethynyl]pyrimidine
SMILESClc1cccc(C#Cc2cncnc2)c1
InChIInChI=1S/C12H7ClN2/c13-12-3-1-2-10(6-12)4-5-11-7-14-9-15-8-11/h1-3,6-9H
InChIKeyBYUKCJHVLPJKLQ-UHFFFAOYSA-N
XLogP2.53
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-[2-(3-chlorophenyl)ethynyl]pyrimidine?
The IUPAC name of 5-[2-(3-chlorophenyl)ethynyl]pyrimidine (CID 24894086) is 5-[2-(3-chlorophenyl)ethynyl]pyrimidine.
What is the SMILES notation for 5-[2-(3-chlorophenyl)ethynyl]pyrimidine?
The canonical SMILES for 5-[2-(3-chlorophenyl)ethynyl]pyrimidine is Clc1cccc(C#Cc2cncnc2)c1.
What is the InChIKey of 5-[2-(3-chlorophenyl)ethynyl]pyrimidine?
The InChIKey is BYUKCJHVLPJKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2/c13-12-3-1-2-10(6-12)4-5-11-7-14-9-15-8-11/h1-3,6-9H.
What are the key properties of 5-[2-(3-chlorophenyl)ethynyl]pyrimidine?
5-[2-(3-chlorophenyl)ethynyl]pyrimidine has a molecular weight of 214.65 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chlorophenyl)ethynyl]pyrimidine is sourced from PubChem (CID 24894086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).