2-[4-[3-(2-butylcyclohexyl)propoxy]phenyl]-5-decylpyrimidine

C33H52N2O — CID 57144651

IUPAC2-[4-[3-(2-butylcyclohexyl)propoxy]phenyl]-5-decylpyrimidine
SMILESCCCCCCCCCCc1cnc(-c2ccc(OCCCC3CCCCC3CCCC)cc2)nc1
InChIInChI=1S/C33H52N2O/c1-3-5-7-8-9-10-11-12-16-28-26-34-33(35-27-28)31-21-23-32(24-22-31)36-25-15-20-30-19-14-13-18-29(30)17-6-4-2/h21-24,26-27,29-30H,3-20,25H2,1-2H3
InChIKeyMJKQGEZQSHEHEM-UHFFFAOYSA-N
MW492.79 g/mol
LogP9.98
Rot. Bonds18

About 2-[4-[3-(2-butylcyclohexyl)propoxy]phenyl]-5-decylpyrimidine

2-[4-[3-(2-butylcyclohexyl)propoxy]phenyl]-5-decylpyrimidine (PubChem CID 57144651) has the molecular formula C33H52N2O and a molecular weight of 492.79 g/mol. Its IUPAC name is 2-[4-[3-(2-butylcyclohexyl)propoxy]phenyl]-5-decylpyrimidine.

Molecular Properties

Compound Name2-[4-[3-(2-butylcyclohexyl)propoxy]phenyl]-5-decylpyrimidine
PubChem CID57144651
Molecular FormulaC33H52N2O
Molecular Weight492.79 g/mol
Exact Mass492.41
IUPAC Name2-[4-[3-(2-butylcyclohexyl)propoxy]phenyl]-5-decylpyrimidine
SMILESCCCCCCCCCCc1cnc(-c2ccc(OCCCC3CCCCC3CCCC)cc2)nc1
InChIInChI=1S/C33H52N2O/c1-3-5-7-8-9-10-11-12-16-28-26-34-33(35-27-28)31-21-23-32(24-22-31)36-25-15-20-30-19-14-13-18-29(30)17-6-4-2/h21-24,26-27,29-30H,3-20,25H2,1-2H3
InChIKeyMJKQGEZQSHEHEM-UHFFFAOYSA-N
XLogP9.98
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.79
LogP ≤ 59.98
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-(2-heptylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine
CID 57153307
2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-5-hexylpyrimidine
CID 57321967
2-[4-[3-(2-decylcyclohexyl)propoxy]phenyl]-5-hexylpyrimidine
CID 57165509
2-[4-[3-(2-hexylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
CID 57278648
5-decyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
CID 57176671
5-octyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
CID 57023746
5-butyl-2-[4-[3-(2-nonylcyclohexyl)propoxy]phenyl]pyrimidine
CID 57307453
2-[4-[3-(2-methylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine
CID 57230204
5-ethyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
CID 57109759
2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
CID 19739016
2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine
CID 19738955
5-pentyl-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine
CID 19739185

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-butylcyclohexyl)propoxy]phenyl]-5-decylpyrimidine?
The IUPAC name of 2-[4-[3-(2-butylcyclohexyl)propoxy]phenyl]-5-decylpyrimidine (CID 57144651) is 2-[4-[3-(2-butylcyclohexyl)propoxy]phenyl]-5-decylpyrimidine.
What is the SMILES notation for 2-[4-[3-(2-butylcyclohexyl)propoxy]phenyl]-5-decylpyrimidine?
The canonical SMILES for 2-[4-[3-(2-butylcyclohexyl)propoxy]phenyl]-5-decylpyrimidine is CCCCCCCCCCc1cnc(-c2ccc(OCCCC3CCCCC3CCCC)cc2)nc1.
What is the InChIKey of 2-[4-[3-(2-butylcyclohexyl)propoxy]phenyl]-5-decylpyrimidine?
The InChIKey is MJKQGEZQSHEHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N2O/c1-3-5-7-8-9-10-11-12-16-28-26-34-33(35-27-28)31-21-23-32(24-22-31)36-25-15-20-30-19-14-13-18-29(30)17-6-4-2/h21-24,26-27,29-30H,3-20,25H2,1-2H3.
What are the key properties of 2-[4-[3-(2-butylcyclohexyl)propoxy]phenyl]-5-decylpyrimidine?
2-[4-[3-(2-butylcyclohexyl)propoxy]phenyl]-5-decylpyrimidine has a molecular weight of 492.79 g/mol, XLogP of 9.98, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-butylcyclohexyl)propoxy]phenyl]-5-decylpyrimidine is sourced from PubChem (CID 57144651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).