5-[4-[4-(6-cyclopentylhexoxy)phenyl]phenyl]-2-heptylpyrimidine

C34H46N2O — CID 19083592

IUPAC5-[4-[4-(6-cyclopentylhexoxy)phenyl]phenyl]-2-heptylpyrimidine
SMILESCCCCCCCc1ncc(-c2ccc(-c3ccc(OCCCCCCC4CCCC4)cc3)cc2)cn1
InChIInChI=1S/C34H46N2O/c1-2-3-4-5-9-16-34-35-26-32(27-36-34)31-19-17-29(18-20-31)30-21-23-33(24-22-30)37-25-12-7-6-8-13-28-14-10-11-15-28/h17-24,26-28H,2-16,25H2,1H3
InChIKeyFPUBATJACGYZAZ-UHFFFAOYSA-N
MW498.76 g/mol
LogP9.84
Rot. Bonds16

About 5-[4-[4-(6-cyclopentylhexoxy)phenyl]phenyl]-2-heptylpyrimidine

5-[4-[4-(6-cyclopentylhexoxy)phenyl]phenyl]-2-heptylpyrimidine (PubChem CID 19083592) has the molecular formula C34H46N2O and a molecular weight of 498.76 g/mol. Its IUPAC name is 5-[4-[4-(6-cyclopentylhexoxy)phenyl]phenyl]-2-heptylpyrimidine.

Molecular Properties

Compound Name5-[4-[4-(6-cyclopentylhexoxy)phenyl]phenyl]-2-heptylpyrimidine
PubChem CID19083592
Molecular FormulaC34H46N2O
Molecular Weight498.76 g/mol
Exact Mass498.36
IUPAC Name5-[4-[4-(6-cyclopentylhexoxy)phenyl]phenyl]-2-heptylpyrimidine
SMILESCCCCCCCc1ncc(-c2ccc(-c3ccc(OCCCCCCC4CCCC4)cc3)cc2)cn1
InChIInChI=1S/C34H46N2O/c1-2-3-4-5-9-16-34-35-26-32(27-36-34)31-19-17-29(18-20-31)30-21-23-33(24-22-30)37-25-12-7-6-8-13-28-14-10-11-15-28/h17-24,26-28H,2-16,25H2,1H3
InChIKeyFPUBATJACGYZAZ-UHFFFAOYSA-N
XLogP9.84
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.76
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-nonoxyphenyl)-2-[2-(4-propylcyclohexyl)ethyl]pyrimidine
CID 19839963
5-(4-heptoxyphenyl)-2-[2-(4-propylcyclohexyl)ethyl]pyrimidine
CID 19839624
2-[4-(8-cyclopentyloctoxy)phenyl]-5-nonoxypyrimidine
CID 19083480
2-[4-(7-cyclopentylheptoxy)phenyl]-5-nonylpyridine
CID 19083479
2-[4-(8-cyclopentyloctoxy)phenyl]-5-octylpyridine
CID 19083523
2-[4-(7-cyclopentylheptoxy)phenyl]-5-heptylpyridine
CID 19083555
5-(4-decoxyphenyl)-2-[5-(2-ethoxyethoxy)pentyl]pyrimidine
CID 139657337
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837
1-(2-cyclohexylethyl)-4-(4-undecoxyphenyl)benzene
CID 173349817
1-(2-cyclohexylethyl)-4-(4-heptoxyphenyl)benzene
CID 173349748
2-(4-octylcyclohexyl)-5-(4-pentoxyphenyl)pyridine
CID 19859736
2-[4-(6-cyclopropylhexoxy)phenyl]-5-decylpyrimidine
CID 14474593

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(6-cyclopentylhexoxy)phenyl]phenyl]-2-heptylpyrimidine?
The IUPAC name of 5-[4-[4-(6-cyclopentylhexoxy)phenyl]phenyl]-2-heptylpyrimidine (CID 19083592) is 5-[4-[4-(6-cyclopentylhexoxy)phenyl]phenyl]-2-heptylpyrimidine.
What is the SMILES notation for 5-[4-[4-(6-cyclopentylhexoxy)phenyl]phenyl]-2-heptylpyrimidine?
The canonical SMILES for 5-[4-[4-(6-cyclopentylhexoxy)phenyl]phenyl]-2-heptylpyrimidine is CCCCCCCc1ncc(-c2ccc(-c3ccc(OCCCCCCC4CCCC4)cc3)cc2)cn1.
What is the InChIKey of 5-[4-[4-(6-cyclopentylhexoxy)phenyl]phenyl]-2-heptylpyrimidine?
The InChIKey is FPUBATJACGYZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2O/c1-2-3-4-5-9-16-34-35-26-32(27-36-34)31-19-17-29(18-20-31)30-21-23-33(24-22-30)37-25-12-7-6-8-13-28-14-10-11-15-28/h17-24,26-28H,2-16,25H2,1H3.
What are the key properties of 5-[4-[4-(6-cyclopentylhexoxy)phenyl]phenyl]-2-heptylpyrimidine?
5-[4-[4-(6-cyclopentylhexoxy)phenyl]phenyl]-2-heptylpyrimidine has a molecular weight of 498.76 g/mol, XLogP of 9.84, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(6-cyclopentylhexoxy)phenyl]phenyl]-2-heptylpyrimidine is sourced from PubChem (CID 19083592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).