2,5-bis[2-(4-propylcyclohexyl)ethynyl]pyrimidine

C26H36N2 — CID 19984733

IUPAC2,5-bis[2-(4-propylcyclohexyl)ethynyl]pyrimidine
SMILESCCCC1CCC(C#Cc2cnc(C#CC3CCC(CCC)CC3)nc2)CC1
InChIInChI=1S/C26H36N2/c1-3-5-21-7-11-23(12-8-21)15-16-25-19-27-26(28-20-25)18-17-24-13-9-22(6-4-2)10-14-24/h19-24H,3-14H2,1-2H3
InChIKeyZXMWWVPHXLXWGX-UHFFFAOYSA-N
MW376.59 g/mol
LogP6.39
Rot. Bonds4

About 2,5-bis[2-(4-propylcyclohexyl)ethynyl]pyrimidine

2,5-bis[2-(4-propylcyclohexyl)ethynyl]pyrimidine (PubChem CID 19984733) has the molecular formula C26H36N2 and a molecular weight of 376.59 g/mol. Its IUPAC name is 2,5-bis[2-(4-propylcyclohexyl)ethynyl]pyrimidine.

Molecular Properties

Compound Name2,5-bis[2-(4-propylcyclohexyl)ethynyl]pyrimidine
PubChem CID19984733
Molecular FormulaC26H36N2
Molecular Weight376.59 g/mol
Exact Mass376.29
IUPAC Name2,5-bis[2-(4-propylcyclohexyl)ethynyl]pyrimidine
SMILESCCCC1CCC(C#Cc2cnc(C#CC3CCC(CCC)CC3)nc2)CC1
InChIInChI=1S/C26H36N2/c1-3-5-21-7-11-23(12-8-21)15-16-25-19-27-26(28-20-25)18-17-24-13-9-22(6-4-2)10-14-24/h19-24H,3-14H2,1-2H3
InChIKeyZXMWWVPHXLXWGX-UHFFFAOYSA-N
XLogP6.39
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.59
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,5-bis[2-(4-propylcyclohexyl)ethynyl]pyrimidine?
The IUPAC name of 2,5-bis[2-(4-propylcyclohexyl)ethynyl]pyrimidine (CID 19984733) is 2,5-bis[2-(4-propylcyclohexyl)ethynyl]pyrimidine.
What is the SMILES notation for 2,5-bis[2-(4-propylcyclohexyl)ethynyl]pyrimidine?
The canonical SMILES for 2,5-bis[2-(4-propylcyclohexyl)ethynyl]pyrimidine is CCCC1CCC(C#Cc2cnc(C#CC3CCC(CCC)CC3)nc2)CC1.
What is the InChIKey of 2,5-bis[2-(4-propylcyclohexyl)ethynyl]pyrimidine?
The InChIKey is ZXMWWVPHXLXWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2/c1-3-5-21-7-11-23(12-8-21)15-16-25-19-27-26(28-20-25)18-17-24-13-9-22(6-4-2)10-14-24/h19-24H,3-14H2,1-2H3.
What are the key properties of 2,5-bis[2-(4-propylcyclohexyl)ethynyl]pyrimidine?
2,5-bis[2-(4-propylcyclohexyl)ethynyl]pyrimidine has a molecular weight of 376.59 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[2-(4-propylcyclohexyl)ethynyl]pyrimidine is sourced from PubChem (CID 19984733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).