5-hexyl-2-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]pyrimidine

C29H40N2 — CID 19984809

IUPAC5-hexyl-2-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]pyrimidine
SMILESCCCCCCc1cnc(C#Cc2ccc(C3CCC(CCCCC)CC3)cc2)nc1
InChIInChI=1S/C29H40N2/c1-3-5-7-9-11-26-22-30-29(31-23-26)21-16-25-14-19-28(20-15-25)27-17-12-24(13-18-27)10-8-6-4-2/h14-15,19-20,22-24,27H,3-13,17-18H2,1-2H3
InChIKeyLQUNDGQXKXBEEL-UHFFFAOYSA-N
MW416.65 g/mol
LogP7.85
Rot. Bonds10

About 5-hexyl-2-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]pyrimidine

5-hexyl-2-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]pyrimidine (PubChem CID 19984809) has the molecular formula C29H40N2 and a molecular weight of 416.65 g/mol. Its IUPAC name is 5-hexyl-2-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]pyrimidine.

Molecular Properties

Compound Name5-hexyl-2-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]pyrimidine
PubChem CID19984809
Molecular FormulaC29H40N2
Molecular Weight416.65 g/mol
Exact Mass416.32
IUPAC Name5-hexyl-2-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]pyrimidine
SMILESCCCCCCc1cnc(C#Cc2ccc(C3CCC(CCCCC)CC3)cc2)nc1
InChIInChI=1S/C29H40N2/c1-3-5-7-9-11-26-22-30-29(31-23-26)21-16-25-14-19-28(20-15-25)27-17-12-24(13-18-27)10-8-6-4-2/h14-15,19-20,22-24,27H,3-13,17-18H2,1-2H3
InChIKeyLQUNDGQXKXBEEL-UHFFFAOYSA-N
XLogP7.85
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 23391100
2-heptyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912316
2-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-5-propylpyridine
CID 19984532
1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 2189527
5-hexoxy-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine
CID 19984266
1-hexyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539240
1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20539325
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062
1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539025
1-heptyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20538951
1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20539243
2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
CID 19912291

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-2-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]pyrimidine?
The IUPAC name of 5-hexyl-2-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]pyrimidine (CID 19984809) is 5-hexyl-2-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]pyrimidine.
What is the SMILES notation for 5-hexyl-2-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]pyrimidine?
The canonical SMILES for 5-hexyl-2-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]pyrimidine is CCCCCCc1cnc(C#Cc2ccc(C3CCC(CCCCC)CC3)cc2)nc1.
What is the InChIKey of 5-hexyl-2-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]pyrimidine?
The InChIKey is LQUNDGQXKXBEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2/c1-3-5-7-9-11-26-22-30-29(31-23-26)21-16-25-14-19-28(20-15-25)27-17-12-24(13-18-27)10-8-6-4-2/h14-15,19-20,22-24,27H,3-13,17-18H2,1-2H3.
What are the key properties of 5-hexyl-2-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]pyrimidine?
5-hexyl-2-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]pyrimidine has a molecular weight of 416.65 g/mol, XLogP of 7.85, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]pyrimidine is sourced from PubChem (CID 19984809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).