5-(4-chloro-6-methyl-3-pyridinyl)-2-ethynylpyrimidine

C12H8ClN3 — CID 174675854

IUPAC5-(4-chloro-6-methyl-3-pyridinyl)-2-ethynylpyrimidine
SMILESC#Cc1ncc(-c2cnc(C)cc2Cl)cn1
InChIInChI=1S/C12H8ClN3/c1-3-12-15-5-9(6-16-12)10-7-14-8(2)4-11(10)13/h1,4-7H,2H3
InChIKeyLEWHWYUWZLJKGQ-UHFFFAOYSA-N
MW229.67 g/mol
LogP2.48
Rot. Bonds1

About 5-(4-chloro-6-methyl-3-pyridinyl)-2-ethynylpyrimidine

5-(4-chloro-6-methyl-3-pyridinyl)-2-ethynylpyrimidine (PubChem CID 174675854) has the molecular formula C12H8ClN3 and a molecular weight of 229.67 g/mol. Its IUPAC name is 5-(4-chloro-6-methyl-3-pyridinyl)-2-ethynylpyrimidine.

Molecular Properties

Compound Name5-(4-chloro-6-methyl-3-pyridinyl)-2-ethynylpyrimidine
PubChem CID174675854
Molecular FormulaC12H8ClN3
Molecular Weight229.67 g/mol
Exact Mass229.04
IUPAC Name5-(4-chloro-6-methyl-3-pyridinyl)-2-ethynylpyrimidine
SMILESC#Cc1ncc(-c2cnc(C)cc2Cl)cn1
InChIInChI=1S/C12H8ClN3/c1-3-12-15-5-9(6-16-12)10-7-14-8(2)4-11(10)13/h1,4-7H,2H3
InChIKeyLEWHWYUWZLJKGQ-UHFFFAOYSA-N
XLogP2.48
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.67
LogP ≤ 52.48
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 5-(4-chloro-6-methyl-3-pyridinyl)-2-ethynylpyrimidine?
The IUPAC name of 5-(4-chloro-6-methyl-3-pyridinyl)-2-ethynylpyrimidine (CID 174675854) is 5-(4-chloro-6-methyl-3-pyridinyl)-2-ethynylpyrimidine.
What is the SMILES notation for 5-(4-chloro-6-methyl-3-pyridinyl)-2-ethynylpyrimidine?
The canonical SMILES for 5-(4-chloro-6-methyl-3-pyridinyl)-2-ethynylpyrimidine is C#Cc1ncc(-c2cnc(C)cc2Cl)cn1.
What is the InChIKey of 5-(4-chloro-6-methyl-3-pyridinyl)-2-ethynylpyrimidine?
The InChIKey is LEWHWYUWZLJKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3/c1-3-12-15-5-9(6-16-12)10-7-14-8(2)4-11(10)13/h1,4-7H,2H3.
What are the key properties of 5-(4-chloro-6-methyl-3-pyridinyl)-2-ethynylpyrimidine?
5-(4-chloro-6-methyl-3-pyridinyl)-2-ethynylpyrimidine has a molecular weight of 229.67 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-6-methyl-3-pyridinyl)-2-ethynylpyrimidine is sourced from PubChem (CID 174675854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).