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

C17H13N3S — CID 16662932

IUPAC2-methyl-4-[2-[2-(2-methylphenyl)pyrimidin-5-yl]ethynyl]-1,3-thiazole
SMILESCc1nc(C#Cc2cnc(-c3ccccc3C)nc2)cs1
InChIInChI=1S/C17H13N3S/c1-12-5-3-4-6-16(12)17-18-9-14(10-19-17)7-8-15-11-21-13(2)20-15/h3-6,9-11H,1-2H3
InChIKeyMTPUODLDZJCGLP-UHFFFAOYSA-N
MW291.38 g/mol
LogP3.62
Rot. Bonds1

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

2-methyl-4-[2-[2-(2-methylphenyl)pyrimidin-5-yl]ethynyl]-1,3-thiazole (PubChem CID 16662932) has the molecular formula C17H13N3S and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-methyl-4-[2-[2-(2-methylphenyl)pyrimidin-5-yl]ethynyl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[2-[2-(2-methylphenyl)pyrimidin-5-yl]ethynyl]-1,3-thiazole
PubChem CID16662932
Molecular FormulaC17H13N3S
Molecular Weight291.38 g/mol
Exact Mass291.08
IUPAC Name2-methyl-4-[2-[2-(2-methylphenyl)pyrimidin-5-yl]ethynyl]-1,3-thiazole
SMILESCc1nc(C#Cc2cnc(-c3ccccc3C)nc2)cs1
InChIInChI=1S/C17H13N3S/c1-12-5-3-4-6-16(12)17-18-9-14(10-19-17)7-8-15-11-21-13(2)20-15/h3-6,9-11H,1-2H3
InChIKeyMTPUODLDZJCGLP-UHFFFAOYSA-N
XLogP3.62
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-(2-methylphenyl)pyrimidin-5-yl]ethynyl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[2-[2-(2-methylphenyl)pyrimidin-5-yl]ethynyl]-1,3-thiazole (CID 16662932) is 2-methyl-4-[2-[2-(2-methylphenyl)pyrimidin-5-yl]ethynyl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[2-[2-(2-methylphenyl)pyrimidin-5-yl]ethynyl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[2-[2-(2-methylphenyl)pyrimidin-5-yl]ethynyl]-1,3-thiazole is Cc1nc(C#Cc2cnc(-c3ccccc3C)nc2)cs1.
What is the InChIKey of 2-methyl-4-[2-[2-(2-methylphenyl)pyrimidin-5-yl]ethynyl]-1,3-thiazole?
The InChIKey is MTPUODLDZJCGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3S/c1-12-5-3-4-6-16(12)17-18-9-14(10-19-17)7-8-15-11-21-13(2)20-15/h3-6,9-11H,1-2H3.
What are the key properties of 2-methyl-4-[2-[2-(2-methylphenyl)pyrimidin-5-yl]ethynyl]-1,3-thiazole?
2-methyl-4-[2-[2-(2-methylphenyl)pyrimidin-5-yl]ethynyl]-1,3-thiazole has a molecular weight of 291.38 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-[2-(2-methylphenyl)pyrimidin-5-yl]ethynyl]-1,3-thiazole is sourced from PubChem (CID 16662932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).