2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine

C35H56N2O — CID 19739016

IUPAC2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
SMILESCCCCCCCCCc1cnc(-c2ccc(OCCCC3CCC(CCCCCCC)CC3)cc2)nc1
InChIInChI=1S/C35H56N2O/c1-3-5-7-9-10-12-14-17-32-28-36-35(37-29-32)33-23-25-34(26-24-33)38-27-15-18-31-21-19-30(20-22-31)16-13-11-8-6-4-2/h23-26,28-31H,3-22,27H2,1-2H3
InChIKeyPARBQASYOFZCEY-UHFFFAOYSA-N
MW520.85 g/mol
LogP10.76
Rot. Bonds20

About 2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine

2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine (PubChem CID 19739016) has the molecular formula C35H56N2O and a molecular weight of 520.85 g/mol. Its IUPAC name is 2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine.

Molecular Properties

Compound Name2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
PubChem CID19739016
Molecular FormulaC35H56N2O
Molecular Weight520.85 g/mol
Exact Mass520.44
IUPAC Name2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
SMILESCCCCCCCCCc1cnc(-c2ccc(OCCCC3CCC(CCCCCCC)CC3)cc2)nc1
InChIInChI=1S/C35H56N2O/c1-3-5-7-9-10-12-14-17-32-28-36-35(37-29-32)33-23-25-34(26-24-33)38-27-15-18-31-21-19-30(20-22-31)16-13-11-8-6-4-2/h23-26,28-31H,3-22,27H2,1-2H3
InChIKeyPARBQASYOFZCEY-UHFFFAOYSA-N
XLogP10.76
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 ≤ 510.76
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-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine
CID 19738955
5-pentyl-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine
CID 19739185
2-[4-(6-cyclopropylhexoxy)phenyl]-5-decylpyrimidine
CID 14474593
5-pentyl-2-[4-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
CID 19739120
5-butyl-2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]pyrimidine
CID 19739108
2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]-5-propylpyrimidine
CID 19738942
5-[2-(4-heptylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine;5-[2-(4-nonylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine
CID 157335064
5-[(4S)-4-methylhexyl]-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine
CID 54137469
2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-5-hexylpyrimidine
CID 57321967
2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine
CID 57153307
2-[4-[3-(2-decylcyclohexyl)propoxy]phenyl]-5-hexylpyrimidine
CID 57165509
2-[4-[3-(2-hexylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
CID 57278648

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine?
The IUPAC name of 2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine (CID 19739016) is 2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine.
What is the SMILES notation for 2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine?
The canonical SMILES for 2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine is CCCCCCCCCc1cnc(-c2ccc(OCCCC3CCC(CCCCCCC)CC3)cc2)nc1.
What is the InChIKey of 2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine?
The InChIKey is PARBQASYOFZCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56N2O/c1-3-5-7-9-10-12-14-17-32-28-36-35(37-29-32)33-23-25-34(26-24-33)38-27-15-18-31-21-19-30(20-22-31)16-13-11-8-6-4-2/h23-26,28-31H,3-22,27H2,1-2H3.
What are the key properties of 2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine?
2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine has a molecular weight of 520.85 g/mol, XLogP of 10.76, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine is sourced from PubChem (CID 19739016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).