5-dodecyl-2-[4-[(4-hexylphenoxy)methyl]cyclohexyl]pyrimidine

C35H56N2O — CID 70402731

IUPAC5-dodecyl-2-[4-[(4-hexylphenoxy)methyl]cyclohexyl]pyrimidine
SMILESCCCCCCCCCCCCc1cnc(C2CCC(COc3ccc(CCCCCC)cc3)CC2)nc1
InChIInChI=1S/C35H56N2O/c1-3-5-7-9-10-11-12-13-14-16-18-32-27-36-35(37-28-32)33-23-19-31(20-24-33)29-38-34-25-21-30(22-26-34)17-15-8-6-4-2/h21-22,25-28,31,33H,3-20,23-24,29H2,1-2H3
InChIKeyWZYJATWFQMQEBA-UHFFFAOYSA-N
MW520.85 g/mol
LogP10.42
Rot. Bonds20

About 5-dodecyl-2-[4-[(4-hexylphenoxy)methyl]cyclohexyl]pyrimidine

5-dodecyl-2-[4-[(4-hexylphenoxy)methyl]cyclohexyl]pyrimidine (PubChem CID 70402731) has the molecular formula C35H56N2O and a molecular weight of 520.85 g/mol. Its IUPAC name is 5-dodecyl-2-[4-[(4-hexylphenoxy)methyl]cyclohexyl]pyrimidine.

Molecular Properties

Compound Name5-dodecyl-2-[4-[(4-hexylphenoxy)methyl]cyclohexyl]pyrimidine
PubChem CID70402731
Molecular FormulaC35H56N2O
Molecular Weight520.85 g/mol
Exact Mass520.44
IUPAC Name5-dodecyl-2-[4-[(4-hexylphenoxy)methyl]cyclohexyl]pyrimidine
SMILESCCCCCCCCCCCCc1cnc(C2CCC(COc3ccc(CCCCCC)cc3)CC2)nc1
InChIInChI=1S/C35H56N2O/c1-3-5-7-9-10-11-12-13-14-16-18-32-27-36-35(37-28-32)33-23-19-31(20-24-33)29-38-34-25-21-30(22-26-34)17-15-8-6-4-2/h21-22,25-28,31,33H,3-20,23-24,29H2,1-2H3
InChIKeyWZYJATWFQMQEBA-UHFFFAOYSA-N
XLogP10.42
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.85
LogP ≤ 510.42
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
2-[4-[(4-decylphenoxy)methyl]cyclohexyl]-5-heptylpyrimidine
CID 21288626
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-dodecyl-2-[4-[(4-hexylphenoxy)methyl]cyclohexyl]pyrimidine?
The IUPAC name of 5-dodecyl-2-[4-[(4-hexylphenoxy)methyl]cyclohexyl]pyrimidine (CID 70402731) is 5-dodecyl-2-[4-[(4-hexylphenoxy)methyl]cyclohexyl]pyrimidine.
What is the SMILES notation for 5-dodecyl-2-[4-[(4-hexylphenoxy)methyl]cyclohexyl]pyrimidine?
The canonical SMILES for 5-dodecyl-2-[4-[(4-hexylphenoxy)methyl]cyclohexyl]pyrimidine is CCCCCCCCCCCCc1cnc(C2CCC(COc3ccc(CCCCCC)cc3)CC2)nc1.
What is the InChIKey of 5-dodecyl-2-[4-[(4-hexylphenoxy)methyl]cyclohexyl]pyrimidine?
The InChIKey is WZYJATWFQMQEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56N2O/c1-3-5-7-9-10-11-12-13-14-16-18-32-27-36-35(37-28-32)33-23-19-31(20-24-33)29-38-34-25-21-30(22-26-34)17-15-8-6-4-2/h21-22,25-28,31,33H,3-20,23-24,29H2,1-2H3.
What are the key properties of 5-dodecyl-2-[4-[(4-hexylphenoxy)methyl]cyclohexyl]pyrimidine?
5-dodecyl-2-[4-[(4-hexylphenoxy)methyl]cyclohexyl]pyrimidine has a molecular weight of 520.85 g/mol, XLogP of 10.42, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodecyl-2-[4-[(4-hexylphenoxy)methyl]cyclohexyl]pyrimidine is sourced from PubChem (CID 70402731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).