2-[2-cyclohexyl-2-(4-heptylcyclohexyl)ethyl]-5-ethylpyrimidine

C27H46N2 — CID 57121743

IUPAC2-[2-cyclohexyl-2-(4-heptylcyclohexyl)ethyl]-5-ethylpyrimidine
SMILESCCCCCCCC1CCC(C(Cc2ncc(CC)cn2)C2CCCCC2)CC1
InChIInChI=1S/C27H46N2/c1-3-5-6-7-9-12-23-15-17-25(18-16-23)26(24-13-10-8-11-14-24)19-27-28-20-22(4-2)21-29-27/h20-21,23-26H,3-19H2,1-2H3
InChIKeyQCNPHNFSPPKQCV-UHFFFAOYSA-N
MW398.68 g/mol
LogP7.94
Rot. Bonds11

About 2-[2-cyclohexyl-2-(4-heptylcyclohexyl)ethyl]-5-ethylpyrimidine

2-[2-cyclohexyl-2-(4-heptylcyclohexyl)ethyl]-5-ethylpyrimidine (PubChem CID 57121743) has the molecular formula C27H46N2 and a molecular weight of 398.68 g/mol. Its IUPAC name is 2-[2-cyclohexyl-2-(4-heptylcyclohexyl)ethyl]-5-ethylpyrimidine.

Molecular Properties

Compound Name2-[2-cyclohexyl-2-(4-heptylcyclohexyl)ethyl]-5-ethylpyrimidine
PubChem CID57121743
Molecular FormulaC27H46N2
Molecular Weight398.68 g/mol
Exact Mass398.37
IUPAC Name2-[2-cyclohexyl-2-(4-heptylcyclohexyl)ethyl]-5-ethylpyrimidine
SMILESCCCCCCCC1CCC(C(Cc2ncc(CC)cn2)C2CCCCC2)CC1
InChIInChI=1S/C27H46N2/c1-3-5-6-7-9-12-23-15-17-25(18-16-23)26(24-13-10-8-11-14-24)19-27-28-20-22(4-2)21-29-27/h20-21,23-26H,3-19H2,1-2H3
InChIKeyQCNPHNFSPPKQCV-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

5-ethyl-2-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]pyrimidine
CID 19839728
cyclohexyl-(4-pentylcyclohexyl)methanol
CID 141212039
3-[cyclohexyl-(4-heptylcyclohexyl)methyl]-5-[[5-[cyclohexyl-(4-heptylcyclohexyl)methyl]-6-methyl-3-pyridinyl]oxy]-2-methylpyridine
CID 88597453
5-ethyl-2-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]pyridine
CID 18609134
tetradecylcycloundecane
CID 169026040
docosylcyclohexane
CID 521991
octylcyclotetradecane
CID 175261841
tetradecylcyclododecane
CID 169026037
2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]-5-ethylpyrimidine
CID 19839626
2-(4-ethylphenyl)-5-[2-(4-pentylcyclohexyl)ethyl]pyridine
CID 18635627
1-ethyl-3-[(2S)-2-(4-hexylcyclohexyl)propyl]benzene
CID 143682920
azane;heptylcyclohexane
CID 121434222

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclohexyl-2-(4-heptylcyclohexyl)ethyl]-5-ethylpyrimidine?
The IUPAC name of 2-[2-cyclohexyl-2-(4-heptylcyclohexyl)ethyl]-5-ethylpyrimidine (CID 57121743) is 2-[2-cyclohexyl-2-(4-heptylcyclohexyl)ethyl]-5-ethylpyrimidine.
What is the SMILES notation for 2-[2-cyclohexyl-2-(4-heptylcyclohexyl)ethyl]-5-ethylpyrimidine?
The canonical SMILES for 2-[2-cyclohexyl-2-(4-heptylcyclohexyl)ethyl]-5-ethylpyrimidine is CCCCCCCC1CCC(C(Cc2ncc(CC)cn2)C2CCCCC2)CC1.
What is the InChIKey of 2-[2-cyclohexyl-2-(4-heptylcyclohexyl)ethyl]-5-ethylpyrimidine?
The InChIKey is QCNPHNFSPPKQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N2/c1-3-5-6-7-9-12-23-15-17-25(18-16-23)26(24-13-10-8-11-14-24)19-27-28-20-22(4-2)21-29-27/h20-21,23-26H,3-19H2,1-2H3.
What are the key properties of 2-[2-cyclohexyl-2-(4-heptylcyclohexyl)ethyl]-5-ethylpyrimidine?
2-[2-cyclohexyl-2-(4-heptylcyclohexyl)ethyl]-5-ethylpyrimidine 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-cyclohexyl-2-(4-heptylcyclohexyl)ethyl]-5-ethylpyrimidine is sourced from PubChem (CID 57121743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).