2-(4-heptylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine

C34H54N2 — CID 54214965

IUPAC2-(4-heptylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine
SMILESCCCCCCCCCC1CCC(CCc2cnc(-c3ccc(CCCCCCC)cc3)nc2)CC1
InChIInChI=1S/C34H54N2/c1-3-5-7-9-10-12-14-15-29-17-19-31(20-18-29)21-22-32-27-35-34(36-28-32)33-25-23-30(24-26-33)16-13-11-8-6-4-2/h23-29,31H,3-22H2,1-2H3
InChIKeyPYNLYXGWRYTWAO-UHFFFAOYSA-N
MW490.82 g/mol
LogP10.54
Rot. Bonds18

About 2-(4-heptylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine

2-(4-heptylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine (PubChem CID 54214965) has the molecular formula C34H54N2 and a molecular weight of 490.82 g/mol. Its IUPAC name is 2-(4-heptylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine.

Molecular Properties

Compound Name2-(4-heptylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine
PubChem CID54214965
Molecular FormulaC34H54N2
Molecular Weight490.82 g/mol
Exact Mass490.43
IUPAC Name2-(4-heptylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine
SMILESCCCCCCCCCC1CCC(CCc2cnc(-c3ccc(CCCCCCC)cc3)nc2)CC1
InChIInChI=1S/C34H54N2/c1-3-5-7-9-10-12-14-15-29-17-19-31(20-18-29)21-22-32-27-35-34(36-28-32)33-25-23-30(24-26-33)16-13-11-8-6-4-2/h23-29,31H,3-22H2,1-2H3
InChIKeyPYNLYXGWRYTWAO-UHFFFAOYSA-N
XLogP10.54
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.82
LogP ≤ 510.54
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

5-nonyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine
CID 19839661
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 2-(4-heptylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine?
The IUPAC name of 2-(4-heptylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine (CID 54214965) is 2-(4-heptylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine.
What is the SMILES notation for 2-(4-heptylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine?
The canonical SMILES for 2-(4-heptylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine is CCCCCCCCCC1CCC(CCc2cnc(-c3ccc(CCCCCCC)cc3)nc2)CC1.
What is the InChIKey of 2-(4-heptylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine?
The InChIKey is PYNLYXGWRYTWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54N2/c1-3-5-7-9-10-12-14-15-29-17-19-31(20-18-29)21-22-32-27-35-34(36-28-32)33-25-23-30(24-26-33)16-13-11-8-6-4-2/h23-29,31H,3-22H2,1-2H3.
What are the key properties of 2-(4-heptylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine?
2-(4-heptylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine has a molecular weight of 490.82 g/mol, XLogP of 10.54, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-heptylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine is sourced from PubChem (CID 54214965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).