2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]-1,3-thiazole

C13H13N3OS — CID 16663131

IUPAC2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]-1,3-thiazole
SMILESCc1nc(C#Cc2cnc(OC(C)C)nc2)cs1
InChIInChI=1S/C13H13N3OS/c1-9(2)17-13-14-6-11(7-15-13)4-5-12-8-18-10(3)16-12/h6-9H,1-3H3
InChIKeyXNFNSIIVOBBRLZ-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.43
Rot. Bonds2

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

2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]-1,3-thiazole (PubChem CID 16663131) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]-1,3-thiazole
PubChem CID16663131
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]-1,3-thiazole
SMILESCc1nc(C#Cc2cnc(OC(C)C)nc2)cs1
InChIInChI=1S/C13H13N3OS/c1-9(2)17-13-14-6-11(7-15-13)4-5-12-8-18-10(3)16-12/h6-9H,1-3H3
InChIKeyXNFNSIIVOBBRLZ-UHFFFAOYSA-N
XLogP2.43
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.43
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-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]-1,3-thiazole (CID 16663131) is 2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]-1,3-thiazole is Cc1nc(C#Cc2cnc(OC(C)C)nc2)cs1.
What is the InChIKey of 2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]-1,3-thiazole?
The InChIKey is XNFNSIIVOBBRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-9(2)17-13-14-6-11(7-15-13)4-5-12-8-18-10(3)16-12/h6-9H,1-3H3.
What are the key properties of 2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]-1,3-thiazole?
2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]-1,3-thiazole has a molecular weight of 259.33 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]-1,3-thiazole is sourced from PubChem (CID 16663131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).