5-nonyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine

C32H50N2 — CID 19839661

IUPAC5-nonyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine
SMILESCCCCCCCCCc1cnc(-c2ccc(CCC3CCC(CCCCC)CC3)cc2)nc1
InChIInChI=1S/C32H50N2/c1-3-5-7-8-9-10-12-14-30-25-33-32(34-26-30)31-23-21-29(22-24-31)20-19-28-17-15-27(16-18-28)13-11-6-4-2/h21-28H,3-20H2,1-2H3
InChIKeyAEJJUGPQKZBKFL-UHFFFAOYSA-N
MW462.77 g/mol
LogP9.76
Rot. Bonds16

About 5-nonyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine

5-nonyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine (PubChem CID 19839661) has the molecular formula C32H50N2 and a molecular weight of 462.77 g/mol. Its IUPAC name is 5-nonyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine.

Molecular Properties

Compound Name5-nonyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine
PubChem CID19839661
Molecular FormulaC32H50N2
Molecular Weight462.77 g/mol
Exact Mass462.40
IUPAC Name5-nonyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine
SMILESCCCCCCCCCc1cnc(-c2ccc(CCC3CCC(CCCCC)CC3)cc2)nc1
InChIInChI=1S/C32H50N2/c1-3-5-7-8-9-10-12-14-30-25-33-32(34-26-30)31-23-21-29(22-24-31)20-19-28-17-15-27(16-18-28)13-11-6-4-2/h21-28H,3-20H2,1-2H3
InChIKeyAEJJUGPQKZBKFL-UHFFFAOYSA-N
XLogP9.76
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.77
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-heptylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine
CID 54214965
5-[2-(4-ethylcyclohexyl)ethyl]-2-(4-nonylphenyl)pyrimidine
CID 54448604
5-pentyl-2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyrimidine
CID 19839743
5-[2-(4-heptylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine;5-[2-(4-nonylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine
CID 157335064
2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
CID 19739016
2-[4-(6-cyclopropylhexoxy)phenyl]-5-decylpyrimidine
CID 14474593
2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine
CID 19738955
5-octyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyridine
CID 18609154
2-[4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-undecylpyrimidine
CID 54049130
5-octyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyrimidine
CID 67785856
5-ethoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine
CID 19839968
5-pentyl-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine
CID 19739185

Frequently Asked Questions

What is the IUPAC name of 5-nonyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine?
The IUPAC name of 5-nonyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine (CID 19839661) is 5-nonyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine.
What is the SMILES notation for 5-nonyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine?
The canonical SMILES for 5-nonyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine is CCCCCCCCCc1cnc(-c2ccc(CCC3CCC(CCCCC)CC3)cc2)nc1.
What is the InChIKey of 5-nonyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine?
The InChIKey is AEJJUGPQKZBKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N2/c1-3-5-7-8-9-10-12-14-30-25-33-32(34-26-30)31-23-21-29(22-24-31)20-19-28-17-15-27(16-18-28)13-11-6-4-2/h21-28H,3-20H2,1-2H3.
What are the key properties of 5-nonyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine?
5-nonyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine has a molecular weight of 462.77 g/mol, XLogP of 9.76, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nonyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine is sourced from PubChem (CID 19839661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).