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

C16H17N3S — CID 16663138

IUPAC4-[2-(2-cyclohexylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole
SMILESCc1nc(C#Cc2cnc(C3CCCCC3)nc2)cs1
InChIInChI=1S/C16H17N3S/c1-12-19-15(11-20-12)8-7-13-9-17-16(18-10-13)14-5-3-2-4-6-14/h9-11,14H,2-6H2,1H3
InChIKeySPRGHNYPNLSYRA-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.69
Rot. Bonds1

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

4-[2-(2-cyclohexylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole (PubChem CID 16663138) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is 4-[2-(2-cyclohexylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[2-(2-cyclohexylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole
PubChem CID16663138
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name4-[2-(2-cyclohexylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole
SMILESCc1nc(C#Cc2cnc(C3CCCCC3)nc2)cs1
InChIInChI=1S/C16H17N3S/c1-12-19-15(11-20-12)8-7-13-9-17-16(18-10-13)14-5-3-2-4-6-14/h9-11,14H,2-6H2,1H3
InChIKeySPRGHNYPNLSYRA-UHFFFAOYSA-N
XLogP3.69
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.69
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 4-[2-(2-cyclohexylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[2-(2-cyclohexylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole (CID 16663138) is 4-[2-(2-cyclohexylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[2-(2-cyclohexylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[2-(2-cyclohexylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole is Cc1nc(C#Cc2cnc(C3CCCCC3)nc2)cs1.
What is the InChIKey of 4-[2-(2-cyclohexylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole?
The InChIKey is SPRGHNYPNLSYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c1-12-19-15(11-20-12)8-7-13-9-17-16(18-10-13)14-5-3-2-4-6-14/h9-11,14H,2-6H2,1H3.
What are the key properties of 4-[2-(2-cyclohexylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole?
4-[2-(2-cyclohexylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole has a molecular weight of 283.40 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-cyclohexylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 16663138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).