2-methyl-4-[2-(5-pyrimidin-5-yl-3-pyridinyl)ethynyl]-1,3-thiazole;hydrochloride

C15H11ClN4S — CID 70087994

IUPAC2-methyl-4-[2-(5-pyrimidin-5-yl-3-pyridinyl)ethynyl]-1,3-thiazole;hydrochloride
SMILESCc1nc(C#Cc2cncc(-c3cncnc3)c2)cs1.Cl
InChIInChI=1S/C15H10N4S.ClH/c1-11-19-15(9-20-11)3-2-12-4-13(6-16-5-12)14-7-17-10-18-8-14;/h4-10H,1H3;1H
InChIKeyPDVSNVZIFVZECK-UHFFFAOYSA-N
MW314.80 g/mol
LogP3.13
Rot. Bonds1

About 2-methyl-4-[2-(5-pyrimidin-5-yl-3-pyridinyl)ethynyl]-1,3-thiazole;hydrochloride

2-methyl-4-[2-(5-pyrimidin-5-yl-3-pyridinyl)ethynyl]-1,3-thiazole;hydrochloride (PubChem CID 70087994) has the molecular formula C15H11ClN4S and a molecular weight of 314.80 g/mol. Its IUPAC name is 2-methyl-4-[2-(5-pyrimidin-5-yl-3-pyridinyl)ethynyl]-1,3-thiazole;hydrochloride.

Molecular Properties

Compound Name2-methyl-4-[2-(5-pyrimidin-5-yl-3-pyridinyl)ethynyl]-1,3-thiazole;hydrochloride
PubChem CID70087994
Molecular FormulaC15H11ClN4S
Molecular Weight314.80 g/mol
Exact Mass314.04
IUPAC Name2-methyl-4-[2-(5-pyrimidin-5-yl-3-pyridinyl)ethynyl]-1,3-thiazole;hydrochloride
SMILESCc1nc(C#Cc2cncc(-c3cncnc3)c2)cs1.Cl
InChIInChI=1S/C15H10N4S.ClH/c1-11-19-15(9-20-11)3-2-12-4-13(6-16-5-12)14-7-17-10-18-8-14;/h4-10H,1H3;1H
InChIKeyPDVSNVZIFVZECK-UHFFFAOYSA-N
XLogP3.13
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.80
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-4-[2-(5-pyrimidin-5-yl-3-pyridinyl)ethynyl]-1,3-thiazole;hydrochloride?
The IUPAC name of 2-methyl-4-[2-(5-pyrimidin-5-yl-3-pyridinyl)ethynyl]-1,3-thiazole;hydrochloride (CID 70087994) is 2-methyl-4-[2-(5-pyrimidin-5-yl-3-pyridinyl)ethynyl]-1,3-thiazole;hydrochloride.
What is the SMILES notation for 2-methyl-4-[2-(5-pyrimidin-5-yl-3-pyridinyl)ethynyl]-1,3-thiazole;hydrochloride?
The canonical SMILES for 2-methyl-4-[2-(5-pyrimidin-5-yl-3-pyridinyl)ethynyl]-1,3-thiazole;hydrochloride is Cc1nc(C#Cc2cncc(-c3cncnc3)c2)cs1.Cl.
What is the InChIKey of 2-methyl-4-[2-(5-pyrimidin-5-yl-3-pyridinyl)ethynyl]-1,3-thiazole;hydrochloride?
The InChIKey is PDVSNVZIFVZECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4S.ClH/c1-11-19-15(9-20-11)3-2-12-4-13(6-16-5-12)14-7-17-10-18-8-14;/h4-10H,1H3;1H.
What are the key properties of 2-methyl-4-[2-(5-pyrimidin-5-yl-3-pyridinyl)ethynyl]-1,3-thiazole;hydrochloride?
2-methyl-4-[2-(5-pyrimidin-5-yl-3-pyridinyl)ethynyl]-1,3-thiazole;hydrochloride has a molecular weight of 314.80 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(5-pyrimidin-5-yl-3-pyridinyl)ethynyl]-1,3-thiazole;hydrochloride is sourced from PubChem (CID 70087994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).