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

C29H44N2O — CID 19739185

IUPAC5-pentyl-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine
SMILESCCCCCc1cnc(-c2ccc(OCCCC3CCC(CCCCC)CC3)cc2)nc1
InChIInChI=1S/C29H44N2O/c1-3-5-7-10-24-13-15-25(16-14-24)12-9-21-32-28-19-17-27(18-20-28)29-30-22-26(23-31-29)11-8-6-4-2/h17-20,22-25H,3-16,21H2,1-2H3
InChIKeyYZZCPNQVFWGIAC-UHFFFAOYSA-N
MW436.68 g/mol
LogP8.42
Rot. Bonds14

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

5-pentyl-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine (PubChem CID 19739185) has the molecular formula C29H44N2O and a molecular weight of 436.68 g/mol. Its IUPAC name is 5-pentyl-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine.

Molecular Properties

Compound Name5-pentyl-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine
PubChem CID19739185
Molecular FormulaC29H44N2O
Molecular Weight436.68 g/mol
Exact Mass436.35
IUPAC Name5-pentyl-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine
SMILESCCCCCc1cnc(-c2ccc(OCCCC3CCC(CCCCC)CC3)cc2)nc1
InChIInChI=1S/C29H44N2O/c1-3-5-7-10-24-13-15-25(16-14-24)12-9-21-32-28-19-17-27(18-20-28)29-30-22-26(23-31-29)11-8-6-4-2/h17-20,22-25H,3-16,21H2,1-2H3
InChIKeyYZZCPNQVFWGIAC-UHFFFAOYSA-N
XLogP8.42
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 58.42
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

2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
CID 19739016
5-pentyl-2-[4-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
CID 19739120
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
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 5-pentyl-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine?
The IUPAC name of 5-pentyl-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine (CID 19739185) is 5-pentyl-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine.
What is the SMILES notation for 5-pentyl-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine?
The canonical SMILES for 5-pentyl-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine is CCCCCc1cnc(-c2ccc(OCCCC3CCC(CCCCC)CC3)cc2)nc1.
What is the InChIKey of 5-pentyl-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine?
The InChIKey is YZZCPNQVFWGIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O/c1-3-5-7-10-24-13-15-25(16-14-24)12-9-21-32-28-19-17-27(18-20-28)29-30-22-26(23-31-29)11-8-6-4-2/h17-20,22-25H,3-16,21H2,1-2H3.
What are the key properties of 5-pentyl-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine?
5-pentyl-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine has a molecular weight of 436.68 g/mol, XLogP of 8.42, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine is sourced from PubChem (CID 19739185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).