5-pentyl-2-[4-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine

C35H48N2O — CID 19739120

IUPAC5-pentyl-2-[4-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
SMILESCCCCCc1cnc(-c2ccc(-c3ccc(OCCCC4CCC(CCCCC)CC4)cc3)cc2)nc1
InChIInChI=1S/C35H48N2O/c1-3-5-7-10-28-13-15-29(16-14-28)12-9-25-38-34-23-21-32(22-24-34)31-17-19-33(20-18-31)35-36-26-30(27-37-35)11-8-6-4-2/h17-24,26-29H,3-16,25H2,1-2H3
InChIKeyZCWAZJKNYYBOTR-UHFFFAOYSA-N
MW512.78 g/mol
LogP10.09
Rot. Bonds15

About 5-pentyl-2-[4-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine

5-pentyl-2-[4-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine (PubChem CID 19739120) has the molecular formula C35H48N2O and a molecular weight of 512.78 g/mol. Its IUPAC name is 5-pentyl-2-[4-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine.

Molecular Properties

Compound Name5-pentyl-2-[4-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
PubChem CID19739120
Molecular FormulaC35H48N2O
Molecular Weight512.78 g/mol
Exact Mass512.38
IUPAC Name5-pentyl-2-[4-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
SMILESCCCCCc1cnc(-c2ccc(-c3ccc(OCCCC4CCC(CCCCC)CC4)cc3)cc2)nc1
InChIInChI=1S/C35H48N2O/c1-3-5-7-10-28-13-15-29(16-14-28)12-9-25-38-34-23-21-32(22-24-34)31-17-19-33(20-18-31)35-36-26-30(27-37-35)11-8-6-4-2/h17-24,26-29H,3-16,25H2,1-2H3
InChIKeyZCWAZJKNYYBOTR-UHFFFAOYSA-N
XLogP10.09
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.78
LogP ≤ 510.09
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-pentyl-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine
CID 19739185
2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
CID 19739016
2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine
CID 19738955
2-[4-(6-cyclopropylhexoxy)phenyl]-5-decylpyrimidine
CID 14474593
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
5-octyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
CID 57023746
5-decyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
CID 57176671
2-[4-[3-(2-hexylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
CID 57278648
2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine
CID 57153307

Frequently Asked Questions

What is the IUPAC name of 5-pentyl-2-[4-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine?
The IUPAC name of 5-pentyl-2-[4-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine (CID 19739120) is 5-pentyl-2-[4-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine.
What is the SMILES notation for 5-pentyl-2-[4-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine?
The canonical SMILES for 5-pentyl-2-[4-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine is CCCCCc1cnc(-c2ccc(-c3ccc(OCCCC4CCC(CCCCC)CC4)cc3)cc2)nc1.
What is the InChIKey of 5-pentyl-2-[4-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine?
The InChIKey is ZCWAZJKNYYBOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N2O/c1-3-5-7-10-28-13-15-29(16-14-28)12-9-25-38-34-23-21-32(22-24-34)31-17-19-33(20-18-31)35-36-26-30(27-37-35)11-8-6-4-2/h17-24,26-29H,3-16,25H2,1-2H3.
What are the key properties of 5-pentyl-2-[4-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine?
5-pentyl-2-[4-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine has a molecular weight of 512.78 g/mol, XLogP of 10.09, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-2-[4-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine is sourced from PubChem (CID 19739120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).