2-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-5-heptylpyrimidine

C27H46N2 — CID 19839745

IUPAC2-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-5-heptylpyrimidine
SMILESCCCCCCCc1cnc(CCC2CCC(C3CCC(CC)CC3)CC2)nc1
InChIInChI=1S/C27H46N2/c1-3-5-6-7-8-9-24-20-28-27(29-21-24)19-14-23-12-17-26(18-13-23)25-15-10-22(4-2)11-16-25/h20-23,25-26H,3-19H2,1-2H3
InChIKeyBYUIGPJQSZEZPB-UHFFFAOYSA-N
MW398.68 g/mol
LogP7.94
Rot. Bonds11

About 2-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-5-heptylpyrimidine

2-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-5-heptylpyrimidine (PubChem CID 19839745) has the molecular formula C27H46N2 and a molecular weight of 398.68 g/mol. Its IUPAC name is 2-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-5-heptylpyrimidine.

Molecular Properties

Compound Name2-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-5-heptylpyrimidine
PubChem CID19839745
Molecular FormulaC27H46N2
Molecular Weight398.68 g/mol
Exact Mass398.37
IUPAC Name2-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-5-heptylpyrimidine
SMILESCCCCCCCc1cnc(CCC2CCC(C3CCC(CC)CC3)CC2)nc1
InChIInChI=1S/C27H46N2/c1-3-5-6-7-8-9-24-20-28-27(29-21-24)19-14-23-12-17-26(18-13-23)25-15-10-22(4-2)11-16-25/h20-23,25-26H,3-19H2,1-2H3
InChIKeyBYUIGPJQSZEZPB-UHFFFAOYSA-N
XLogP7.94
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.68
LogP ≤ 57.94
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-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-5-pentylpyrimidine
CID 19839788
2-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-5-propylpyrimidine
CID 19839620
5-butyl-2-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]pyrimidine
CID 19839937
5-ethyl-2-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]pyrimidine
CID 19839728
5-propyl-2-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]pyrimidine
CID 19839891
5-[2-(4-ethylcyclohexyl)ethyl]-2-(4-nonylphenyl)pyrimidine
CID 54448604
5-heptyl-2-[4-(4-heptylcyclohexyl)cyclohexyl]pyridine;5-heptyl-2-[4-(4-hexylcyclohexyl)cyclohexyl]pyridine
CID 70426657
2-[(1R,4S)-2,2-difluoro-4-(4-pentylcyclohexyl)cyclohexyl]-5-octylpyrimidine
CID 139604045
2-[2-(4-ethylcyclohexyl)ethyl]-5-(4-propylphenyl)pyrimidine
CID 19839952
5-nonyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine
CID 19839661
2-(4-heptylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine
CID 54214965
1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-pentylbenzene
CID 135193369

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-5-heptylpyrimidine?
The IUPAC name of 2-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-5-heptylpyrimidine (CID 19839745) is 2-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-5-heptylpyrimidine.
What is the SMILES notation for 2-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-5-heptylpyrimidine?
The canonical SMILES for 2-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-5-heptylpyrimidine is CCCCCCCc1cnc(CCC2CCC(C3CCC(CC)CC3)CC2)nc1.
What is the InChIKey of 2-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-5-heptylpyrimidine?
The InChIKey is BYUIGPJQSZEZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N2/c1-3-5-6-7-8-9-24-20-28-27(29-21-24)19-14-23-12-17-26(18-13-23)25-15-10-22(4-2)11-16-25/h20-23,25-26H,3-19H2,1-2H3.
What are the key properties of 2-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-5-heptylpyrimidine?
2-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-5-heptylpyrimidine has a molecular weight of 398.68 g/mol, XLogP of 7.94, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-5-heptylpyrimidine is sourced from PubChem (CID 19839745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).