5-butyl-2-[4-[3-(2-nonylcyclohexyl)propoxy]phenyl]pyrimidine

C32H50N2O — CID 57307453

IUPAC5-butyl-2-[4-[3-(2-nonylcyclohexyl)propoxy]phenyl]pyrimidine
SMILESCCCCCCCCCC1CCCCC1CCCOc1ccc(-c2ncc(CCCC)cn2)cc1
InChIInChI=1S/C32H50N2O/c1-3-5-7-8-9-10-11-16-28-17-12-13-18-29(28)19-14-24-35-31-22-20-30(21-23-31)32-33-25-27(26-34-32)15-6-4-2/h20-23,25-26,28-29H,3-19,24H2,1-2H3
InChIKeyWKMKOMYSLRAQJR-UHFFFAOYSA-N
MW478.77 g/mol
LogP9.59
Rot. Bonds17

About 5-butyl-2-[4-[3-(2-nonylcyclohexyl)propoxy]phenyl]pyrimidine

5-butyl-2-[4-[3-(2-nonylcyclohexyl)propoxy]phenyl]pyrimidine (PubChem CID 57307453) has the molecular formula C32H50N2O and a molecular weight of 478.77 g/mol. Its IUPAC name is 5-butyl-2-[4-[3-(2-nonylcyclohexyl)propoxy]phenyl]pyrimidine.

Molecular Properties

Compound Name5-butyl-2-[4-[3-(2-nonylcyclohexyl)propoxy]phenyl]pyrimidine
PubChem CID57307453
Molecular FormulaC32H50N2O
Molecular Weight478.77 g/mol
Exact Mass478.39
IUPAC Name5-butyl-2-[4-[3-(2-nonylcyclohexyl)propoxy]phenyl]pyrimidine
SMILESCCCCCCCCCC1CCCCC1CCCOc1ccc(-c2ncc(CCCC)cn2)cc1
InChIInChI=1S/C32H50N2O/c1-3-5-7-8-9-10-11-16-28-17-12-13-18-29(28)19-14-24-35-31-22-20-30(21-23-31)32-33-25-27(26-34-32)15-6-4-2/h20-23,25-26,28-29H,3-19,24H2,1-2H3
InChIKeyWKMKOMYSLRAQJR-UHFFFAOYSA-N
XLogP9.59
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.77
LogP ≤ 59.59
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
2-[4-[3-(2-butylcyclohexyl)propoxy]phenyl]-5-decylpyrimidine
CID 57144651
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
5-butyl-2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]pyrimidine
CID 19739108
2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
CID 19739016
2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine
CID 19738955

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[4-[3-(2-nonylcyclohexyl)propoxy]phenyl]pyrimidine?
The IUPAC name of 5-butyl-2-[4-[3-(2-nonylcyclohexyl)propoxy]phenyl]pyrimidine (CID 57307453) is 5-butyl-2-[4-[3-(2-nonylcyclohexyl)propoxy]phenyl]pyrimidine.
What is the SMILES notation for 5-butyl-2-[4-[3-(2-nonylcyclohexyl)propoxy]phenyl]pyrimidine?
The canonical SMILES for 5-butyl-2-[4-[3-(2-nonylcyclohexyl)propoxy]phenyl]pyrimidine is CCCCCCCCCC1CCCCC1CCCOc1ccc(-c2ncc(CCCC)cn2)cc1.
What is the InChIKey of 5-butyl-2-[4-[3-(2-nonylcyclohexyl)propoxy]phenyl]pyrimidine?
The InChIKey is WKMKOMYSLRAQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N2O/c1-3-5-7-8-9-10-11-16-28-17-12-13-18-29(28)19-14-24-35-31-22-20-30(21-23-31)32-33-25-27(26-34-32)15-6-4-2/h20-23,25-26,28-29H,3-19,24H2,1-2H3.
What are the key properties of 5-butyl-2-[4-[3-(2-nonylcyclohexyl)propoxy]phenyl]pyrimidine?
5-butyl-2-[4-[3-(2-nonylcyclohexyl)propoxy]phenyl]pyrimidine has a molecular weight of 478.77 g/mol, XLogP of 9.59, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[4-[3-(2-nonylcyclohexyl)propoxy]phenyl]pyrimidine is sourced from PubChem (CID 57307453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).