5-[2-(4-heptylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine;5-[2-(4-nonylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine

C68H108N4O2 — CID 157335064

IUPAC5-[2-(4-heptylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine;5-[2-(4-nonylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine
SMILESCCCCCCCCCC1CCC(CCc2cnc(-c3ccc(OCCCCCCCC)cc3)nc2)CC1.CCCCCCCCOc1ccc(-c2ncc(CCC3CCC(CCCCCCC)CC3)cn2)cc1
InChIInChI=1S/C35H56N2O.C33H52N2O/c1-3-5-7-9-11-12-14-16-30-17-19-31(20-18-30)21-22-32-28-36-35(37-29-32)33-23-25-34(26-24-33)38-27-15-13-10-8-6-4-2;1-3-5-7-9-11-13-25-36-32-23-21-31(22-24-32)33-34-26-30(27-35-33)20-19-29-17-15-28(16-18-29)14-12-10-8-6-4-2/h23-26,28-31H,3-22,27H2,1-2H3;21-24,26-29H,3-20,25H2,1-2H3
InChIKeyBFSZRLAKZOORAC-UHFFFAOYSA-N
MW1013.64 g/mol
LogP20.75
Rot. Bonds38

About 5-[2-(4-heptylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine;5-[2-(4-nonylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine

5-[2-(4-heptylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine;5-[2-(4-nonylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine (PubChem CID 157335064) has the molecular formula C68H108N4O2 and a molecular weight of 1013.64 g/mol. Its IUPAC name is 5-[2-(4-heptylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine;5-[2-(4-nonylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine.

Molecular Properties

Compound Name5-[2-(4-heptylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine;5-[2-(4-nonylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine
PubChem CID157335064
Molecular FormulaC68H108N4O2
Molecular Weight1013.64 g/mol
Exact Mass1012.85
IUPAC Name5-[2-(4-heptylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine;5-[2-(4-nonylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine
SMILESCCCCCCCCCC1CCC(CCc2cnc(-c3ccc(OCCCCCCCC)cc3)nc2)CC1.CCCCCCCCOc1ccc(-c2ncc(CCC3CCC(CCCCCCC)CC3)cn2)cc1
InChIInChI=1S/C35H56N2O.C33H52N2O/c1-3-5-7-9-11-12-14-16-30-17-19-31(20-18-30)21-22-32-28-36-35(37-29-32)33-23-25-34(26-24-33)38-27-15-13-10-8-6-4-2;1-3-5-7-9-11-13-25-36-32-23-21-31(22-24-32)33-34-26-30(27-35-33)20-19-29-17-15-28(16-18-29)14-12-10-8-6-4-2/h23-26,28-31H,3-22,27H2,1-2H3;21-24,26-29H,3-20,25H2,1-2H3
InChIKeyBFSZRLAKZOORAC-UHFFFAOYSA-N
XLogP20.75
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.64
LogP ≤ 520.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(6-cyclopropylhexoxy)phenyl]-5-decylpyrimidine
CID 14474593
2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine
CID 19738955
2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
CID 19739016
2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]-5-propylpyrimidine
CID 19738942
5-butyl-2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]pyrimidine
CID 19739108
5-pentyl-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine
CID 19739185
5-pentyl-2-[4-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
CID 19739120
5-(7-cyclopropylheptoxy)-2-(4-nonoxyphenyl)pyrimidine
CID 14474617
5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474626
5-(7-cyclopropylheptoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474619
2-(4-heptoxyphenyl)-5-(4-heptylcyclohexyl)pyrimidine;2-(4-heptoxyphenyl)-5-(4-pentylcyclohexyl)pyrimidine
CID 160954662
5-nonyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine
CID 19839661

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-heptylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine;5-[2-(4-nonylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine?
The IUPAC name of 5-[2-(4-heptylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine;5-[2-(4-nonylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine (CID 157335064) is 5-[2-(4-heptylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine;5-[2-(4-nonylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine.
What is the SMILES notation for 5-[2-(4-heptylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine;5-[2-(4-nonylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine?
The canonical SMILES for 5-[2-(4-heptylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine;5-[2-(4-nonylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine is CCCCCCCCCC1CCC(CCc2cnc(-c3ccc(OCCCCCCCC)cc3)nc2)CC1.CCCCCCCCOc1ccc(-c2ncc(CCC3CCC(CCCCCCC)CC3)cn2)cc1.
What is the InChIKey of 5-[2-(4-heptylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine;5-[2-(4-nonylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine?
The InChIKey is BFSZRLAKZOORAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56N2O.C33H52N2O/c1-3-5-7-9-11-12-14-16-30-17-19-31(20-18-30)21-22-32-28-36-35(37-29-32)33-23-25-34(26-24-33)38-27-15-13-10-8-6-4-2;1-3-5-7-9-11-13-25-36-32-23-21-31(22-24-32)33-34-26-30(27-35-33)20-19-29-17-15-28(16-18-29)14-12-10-8-6-4-2/h23-26,28-31H,3-22,27H2,1-2H3;21-24,26-29H,3-20,25H2,1-2H3.
What are the key properties of 5-[2-(4-heptylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine;5-[2-(4-nonylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine?
5-[2-(4-heptylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine;5-[2-(4-nonylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine has a molecular weight of 1013.64 g/mol, XLogP of 20.75, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-heptylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine;5-[2-(4-nonylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine is sourced from PubChem (CID 157335064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).