5-decyl-2-[4-[(4-pentylphenoxy)methyl]cyclohexyl]pyrimidine

C32H50N2O — CID 21288797

IUPAC5-decyl-2-[4-[(4-pentylphenoxy)methyl]cyclohexyl]pyrimidine
SMILESCCCCCCCCCCc1cnc(C2CCC(COc3ccc(CCCCC)cc3)CC2)nc1
InChIInChI=1S/C32H50N2O/c1-3-5-7-8-9-10-11-13-15-29-24-33-32(34-25-29)30-20-16-28(17-21-30)26-35-31-22-18-27(19-23-31)14-12-6-4-2/h18-19,22-25,28,30H,3-17,20-21,26H2,1-2H3
InChIKeyFRWNPYFBWZIWJO-UHFFFAOYSA-N
MW478.77 g/mol
LogP9.25
Rot. Bonds17

About 5-decyl-2-[4-[(4-pentylphenoxy)methyl]cyclohexyl]pyrimidine

5-decyl-2-[4-[(4-pentylphenoxy)methyl]cyclohexyl]pyrimidine (PubChem CID 21288797) has the molecular formula C32H50N2O and a molecular weight of 478.77 g/mol. Its IUPAC name is 5-decyl-2-[4-[(4-pentylphenoxy)methyl]cyclohexyl]pyrimidine.

Molecular Properties

Compound Name5-decyl-2-[4-[(4-pentylphenoxy)methyl]cyclohexyl]pyrimidine
PubChem CID21288797
Molecular FormulaC32H50N2O
Molecular Weight478.77 g/mol
Exact Mass478.39
IUPAC Name5-decyl-2-[4-[(4-pentylphenoxy)methyl]cyclohexyl]pyrimidine
SMILESCCCCCCCCCCc1cnc(C2CCC(COc3ccc(CCCCC)cc3)CC2)nc1
InChIInChI=1S/C32H50N2O/c1-3-5-7-8-9-10-11-13-15-29-24-33-32(34-25-29)30-20-16-28(17-21-30)26-35-31-22-18-27(19-23-31)14-12-6-4-2/h18-19,22-25,28,30H,3-17,20-21,26H2,1-2H3
InChIKeyFRWNPYFBWZIWJO-UHFFFAOYSA-N
XLogP9.25
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.77
LogP ≤ 59.25
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

2-[4-[(4-decylphenoxy)methyl]cyclohexyl]-5-heptylpyrimidine
CID 21288626
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 5-decyl-2-[4-[(4-pentylphenoxy)methyl]cyclohexyl]pyrimidine?
The IUPAC name of 5-decyl-2-[4-[(4-pentylphenoxy)methyl]cyclohexyl]pyrimidine (CID 21288797) is 5-decyl-2-[4-[(4-pentylphenoxy)methyl]cyclohexyl]pyrimidine.
What is the SMILES notation for 5-decyl-2-[4-[(4-pentylphenoxy)methyl]cyclohexyl]pyrimidine?
The canonical SMILES for 5-decyl-2-[4-[(4-pentylphenoxy)methyl]cyclohexyl]pyrimidine is CCCCCCCCCCc1cnc(C2CCC(COc3ccc(CCCCC)cc3)CC2)nc1.
What is the InChIKey of 5-decyl-2-[4-[(4-pentylphenoxy)methyl]cyclohexyl]pyrimidine?
The InChIKey is FRWNPYFBWZIWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N2O/c1-3-5-7-8-9-10-11-13-15-29-24-33-32(34-25-29)30-20-16-28(17-21-30)26-35-31-22-18-27(19-23-31)14-12-6-4-2/h18-19,22-25,28,30H,3-17,20-21,26H2,1-2H3.
What are the key properties of 5-decyl-2-[4-[(4-pentylphenoxy)methyl]cyclohexyl]pyrimidine?
5-decyl-2-[4-[(4-pentylphenoxy)methyl]cyclohexyl]pyrimidine has a molecular weight of 478.77 g/mol, XLogP of 9.25, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-2-[4-[(4-pentylphenoxy)methyl]cyclohexyl]pyrimidine is sourced from PubChem (CID 21288797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).