5-chloro-2-ethynylpyrimidine

C6H3ClN2 — CID 71607290

IUPAC5-chloro-2-ethynylpyrimidine
SMILESC#Cc1ncc(Cl)cn1
InChIInChI=1S/C6H3ClN2/c1-2-6-8-3-5(7)4-9-6/h1,3-4H
InChIKeyLTPMEHQKKDZOOH-UHFFFAOYSA-N
MW138.56 g/mol
LogP1.11
Rot. Bonds

About 5-chloro-2-ethynylpyrimidine

5-chloro-2-ethynylpyrimidine (PubChem CID 71607290) has the molecular formula C6H3ClN2 and a molecular weight of 138.56 g/mol. Its IUPAC name is 5-chloro-2-ethynylpyrimidine.

Molecular Properties

Compound Name5-chloro-2-ethynylpyrimidine
PubChem CID71607290
Molecular FormulaC6H3ClN2
Molecular Weight138.56 g/mol
Exact Mass138.00
IUPAC Name5-chloro-2-ethynylpyrimidine
SMILESC#Cc1ncc(Cl)cn1
InChIInChI=1S/C6H3ClN2/c1-2-6-8-3-5(7)4-9-6/h1,3-4H
InChIKeyLTPMEHQKKDZOOH-UHFFFAOYSA-N
XLogP1.11
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.56
LogP ≤ 51.11
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-chloro-2-ethynylpyrimidine?
The IUPAC name of 5-chloro-2-ethynylpyrimidine (CID 71607290) is 5-chloro-2-ethynylpyrimidine.
What is the SMILES notation for 5-chloro-2-ethynylpyrimidine?
The canonical SMILES for 5-chloro-2-ethynylpyrimidine is C#Cc1ncc(Cl)cn1.
What is the InChIKey of 5-chloro-2-ethynylpyrimidine?
The InChIKey is LTPMEHQKKDZOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClN2/c1-2-6-8-3-5(7)4-9-6/h1,3-4H.
What are the key properties of 5-chloro-2-ethynylpyrimidine?
5-chloro-2-ethynylpyrimidine has a molecular weight of 138.56 g/mol, XLogP of 1.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-ethynylpyrimidine is sourced from PubChem (CID 71607290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).