2-[4-[(4-decylphenoxy)methyl]cyclohexyl]-5-heptylpyrimidine

C34H54N2O — CID 21288626

IUPAC2-[4-[(4-decylphenoxy)methyl]cyclohexyl]-5-heptylpyrimidine
SMILESCCCCCCCCCCc1ccc(OCC2CCC(c3ncc(CCCCCCC)cn3)CC2)cc1
InChIInChI=1S/C34H54N2O/c1-3-5-7-9-10-11-13-14-16-29-20-24-33(25-21-29)37-28-30-18-22-32(23-19-30)34-35-26-31(27-36-34)17-15-12-8-6-4-2/h20-21,24-27,30,32H,3-19,22-23,28H2,1-2H3
InChIKeyWLCDTIYJMHWZRP-UHFFFAOYSA-N
MW506.82 g/mol
LogP10.03
Rot. Bonds19

About 2-[4-[(4-decylphenoxy)methyl]cyclohexyl]-5-heptylpyrimidine

2-[4-[(4-decylphenoxy)methyl]cyclohexyl]-5-heptylpyrimidine (PubChem CID 21288626) has the molecular formula C34H54N2O and a molecular weight of 506.82 g/mol. Its IUPAC name is 2-[4-[(4-decylphenoxy)methyl]cyclohexyl]-5-heptylpyrimidine.

Molecular Properties

Compound Name2-[4-[(4-decylphenoxy)methyl]cyclohexyl]-5-heptylpyrimidine
PubChem CID21288626
Molecular FormulaC34H54N2O
Molecular Weight506.82 g/mol
Exact Mass506.42
IUPAC Name2-[4-[(4-decylphenoxy)methyl]cyclohexyl]-5-heptylpyrimidine
SMILESCCCCCCCCCCc1ccc(OCC2CCC(c3ncc(CCCCCCC)cn3)CC2)cc1
InChIInChI=1S/C34H54N2O/c1-3-5-7-9-10-11-13-14-16-29-20-24-33(25-21-29)37-28-30-18-22-32(23-19-30)34-35-26-31(27-36-34)17-15-12-8-6-4-2/h20-21,24-27,30,32H,3-19,22-23,28H2,1-2H3
InChIKeyWLCDTIYJMHWZRP-UHFFFAOYSA-N
XLogP10.03
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.82
LogP ≤ 510.03
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-decyl-2-[4-[(4-pentylphenoxy)methyl]cyclohexyl]pyrimidine
CID 21288797
5-dodecyl-2-[4-[(4-hexylphenoxy)methyl]cyclohexyl]pyrimidine
CID 70402731
5-pentyl-2-[4-[(4-propylphenoxy)methyl]cyclohexyl]pyrimidine
CID 21288641
4-[[4-(5-hexylpyrimidin-2-yl)cyclohexyl]methoxy]benzene-1,2-dicarbonitrile
CID 70427179
4-[[4-(5-dodecylpyrimidin-2-yl)cyclohexyl]methoxy]-2-fluorobenzonitrile
CID 21288730
1-butyl-4-(cyclopropylmethoxy)benzene
CID 70329581
2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]-5-nonylpyrimidine
CID 19839923
5-nonyl-2-[4-[[2-[2-[[4-(5-nonylpyrimidin-2-yl)cyclohexyl]methyl]-4-pentylphenoxy]-5-pentylphenyl]methyl]cyclohexyl]pyrimidine
CID 88638227
1-pentyl-4-[2-[4-[(4-propylcyclohexyl)methoxy]phenyl]ethynyl]benzene
CID 67933635
5-pentyl-2-[4-[[5-pentyl-2-[4-pentyl-2-[[4-(5-pentylpyrimidin-2-yl)cyclohexyl]methyl]phenoxy]phenyl]methyl]cyclohexyl]pyrimidine
CID 70402220
1-butyl-4-[2-[4-[(4-pentylcyclohexyl)methoxy]phenyl]ethynyl]benzene
CID 67933654
1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739264

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-decylphenoxy)methyl]cyclohexyl]-5-heptylpyrimidine?
The IUPAC name of 2-[4-[(4-decylphenoxy)methyl]cyclohexyl]-5-heptylpyrimidine (CID 21288626) is 2-[4-[(4-decylphenoxy)methyl]cyclohexyl]-5-heptylpyrimidine.
What is the SMILES notation for 2-[4-[(4-decylphenoxy)methyl]cyclohexyl]-5-heptylpyrimidine?
The canonical SMILES for 2-[4-[(4-decylphenoxy)methyl]cyclohexyl]-5-heptylpyrimidine is CCCCCCCCCCc1ccc(OCC2CCC(c3ncc(CCCCCCC)cn3)CC2)cc1.
What is the InChIKey of 2-[4-[(4-decylphenoxy)methyl]cyclohexyl]-5-heptylpyrimidine?
The InChIKey is WLCDTIYJMHWZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54N2O/c1-3-5-7-9-10-11-13-14-16-29-20-24-33(25-21-29)37-28-30-18-22-32(23-19-30)34-35-26-31(27-36-34)17-15-12-8-6-4-2/h20-21,24-27,30,32H,3-19,22-23,28H2,1-2H3.
What are the key properties of 2-[4-[(4-decylphenoxy)methyl]cyclohexyl]-5-heptylpyrimidine?
2-[4-[(4-decylphenoxy)methyl]cyclohexyl]-5-heptylpyrimidine has a molecular weight of 506.82 g/mol, XLogP of 10.03, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-decylphenoxy)methyl]cyclohexyl]-5-heptylpyrimidine is sourced from PubChem (CID 21288626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).