5-hexoxy-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine

C25H32N2O — CID 19984266

IUPAC5-hexoxy-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine
SMILESCCCCCCOc1cnc(C#Cc2ccc(C3CCC(C)CC3)cc2)nc1
InChIInChI=1S/C25H32N2O/c1-3-4-5-6-17-28-24-18-26-25(27-19-24)16-11-21-9-14-23(15-10-21)22-12-7-20(2)8-13-22/h9-10,14-15,18-20,22H,3-8,12-13,17H2,1-2H3
InChIKeyFVGIZLWNWMRSGZ-UHFFFAOYSA-N
MW376.54 g/mol
LogP6.13
Rot. Bonds7

About 5-hexoxy-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine

5-hexoxy-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine (PubChem CID 19984266) has the molecular formula C25H32N2O and a molecular weight of 376.54 g/mol. Its IUPAC name is 5-hexoxy-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine.

Molecular Properties

Compound Name5-hexoxy-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine
PubChem CID19984266
Molecular FormulaC25H32N2O
Molecular Weight376.54 g/mol
Exact Mass376.25
IUPAC Name5-hexoxy-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine
SMILESCCCCCCOc1cnc(C#Cc2ccc(C3CCC(C)CC3)cc2)nc1
InChIInChI=1S/C25H32N2O/c1-3-4-5-6-17-28-24-18-26-25(27-19-24)16-11-21-9-14-23(15-10-21)22-12-7-20(2)8-13-22/h9-10,14-15,18-20,22H,3-8,12-13,17H2,1-2H3
InChIKeyFVGIZLWNWMRSGZ-UHFFFAOYSA-N
XLogP6.13
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylcyclohexyl)-4-[2-(4-propoxyphenyl)ethynyl]benzene
CID 58933295
5-methyl-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine
CID 21360235
2-[2-(4-hex-1-ynylphenyl)ethynyl]-5-octoxypyrimidine
CID 19050502
5-hexoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine
CID 70383060
5-hexyl-2-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]pyrimidine
CID 19984809
2-[2-(4-pentoxyphenyl)ethynyl]-5-pentylpyrimidine
CID 19985127
2-[2-(4-pentoxyphenyl)ethynyl]-5-propylpyrimidine
CID 19983882
2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-6-pentoxynaphthalene
CID 19912664
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
1-heptoxy-4-[4-[2-(4-pentylphenyl)ethynyl]cyclohexyl]benzene
CID 19984502
1-cyclohexyl-4-heptoxybenzene
CID 56628106
5-butoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine
CID 161141309

Frequently Asked Questions

What is the IUPAC name of 5-hexoxy-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine?
The IUPAC name of 5-hexoxy-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine (CID 19984266) is 5-hexoxy-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine.
What is the SMILES notation for 5-hexoxy-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine?
The canonical SMILES for 5-hexoxy-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine is CCCCCCOc1cnc(C#Cc2ccc(C3CCC(C)CC3)cc2)nc1.
What is the InChIKey of 5-hexoxy-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine?
The InChIKey is FVGIZLWNWMRSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O/c1-3-4-5-6-17-28-24-18-26-25(27-19-24)16-11-21-9-14-23(15-10-21)22-12-7-20(2)8-13-22/h9-10,14-15,18-20,22H,3-8,12-13,17H2,1-2H3.
What are the key properties of 5-hexoxy-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine?
5-hexoxy-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine has a molecular weight of 376.54 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexoxy-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine is sourced from PubChem (CID 19984266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).