5-(4-butylcyclohexyl)-2-(4-nonoxyphenyl)pyrimidine

C29H44N2O — CID 19839865

IUPAC5-(4-butylcyclohexyl)-2-(4-nonoxyphenyl)pyrimidine
SMILESCCCCCCCCCOc1ccc(-c2ncc(C3CCC(CCCC)CC3)cn2)cc1
InChIInChI=1S/C29H44N2O/c1-3-5-7-8-9-10-11-21-32-28-19-17-26(18-20-28)29-30-22-27(23-31-29)25-15-13-24(14-16-25)12-6-4-2/h17-20,22-25H,3-16,21H2,1-2H3
InChIKeyIPRHHUITLXGWEE-UHFFFAOYSA-N
MW436.68 g/mol
LogP8.74
Rot. Bonds14

About 5-(4-butylcyclohexyl)-2-(4-nonoxyphenyl)pyrimidine

5-(4-butylcyclohexyl)-2-(4-nonoxyphenyl)pyrimidine (PubChem CID 19839865) has the molecular formula C29H44N2O and a molecular weight of 436.68 g/mol. Its IUPAC name is 5-(4-butylcyclohexyl)-2-(4-nonoxyphenyl)pyrimidine.

Molecular Properties

Compound Name5-(4-butylcyclohexyl)-2-(4-nonoxyphenyl)pyrimidine
PubChem CID19839865
Molecular FormulaC29H44N2O
Molecular Weight436.68 g/mol
Exact Mass436.35
IUPAC Name5-(4-butylcyclohexyl)-2-(4-nonoxyphenyl)pyrimidine
SMILESCCCCCCCCCOc1ccc(-c2ncc(C3CCC(CCCC)CC3)cn2)cc1
InChIInChI=1S/C29H44N2O/c1-3-5-7-8-9-10-11-21-32-28-19-17-26(18-20-28)29-30-22-27(23-31-29)25-15-13-24(14-16-25)12-6-4-2/h17-20,22-25H,3-16,21H2,1-2H3
InChIKeyIPRHHUITLXGWEE-UHFFFAOYSA-N
XLogP8.74
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 ≤ 58.74
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-heptoxyphenyl)-5-(4-heptylcyclohexyl)pyrimidine;2-(4-heptoxyphenyl)-5-(4-pentylcyclohexyl)pyrimidine
CID 160954662
5-(7-cyclopropylheptoxy)-2-(4-nonoxyphenyl)pyrimidine
CID 14474617
5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474626
5-(7-cyclopropylheptoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474619
5-(4-heptylcyclohexyl)-2-(4-methoxyphenyl)pyrimidine
CID 19839897
5-(4-butylcyclohexyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine
CID 15114350
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
2-[4-(6-cyclopropylhexoxy)phenyl]-5-decylpyrimidine
CID 14474593
5-[2-(4-heptylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine;5-[2-(4-nonylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine
CID 157335064

Frequently Asked Questions

What is the IUPAC name of 5-(4-butylcyclohexyl)-2-(4-nonoxyphenyl)pyrimidine?
The IUPAC name of 5-(4-butylcyclohexyl)-2-(4-nonoxyphenyl)pyrimidine (CID 19839865) is 5-(4-butylcyclohexyl)-2-(4-nonoxyphenyl)pyrimidine.
What is the SMILES notation for 5-(4-butylcyclohexyl)-2-(4-nonoxyphenyl)pyrimidine?
The canonical SMILES for 5-(4-butylcyclohexyl)-2-(4-nonoxyphenyl)pyrimidine is CCCCCCCCCOc1ccc(-c2ncc(C3CCC(CCCC)CC3)cn2)cc1.
What is the InChIKey of 5-(4-butylcyclohexyl)-2-(4-nonoxyphenyl)pyrimidine?
The InChIKey is IPRHHUITLXGWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O/c1-3-5-7-8-9-10-11-21-32-28-19-17-26(18-20-28)29-30-22-27(23-31-29)25-15-13-24(14-16-25)12-6-4-2/h17-20,22-25H,3-16,21H2,1-2H3.
What are the key properties of 5-(4-butylcyclohexyl)-2-(4-nonoxyphenyl)pyrimidine?
5-(4-butylcyclohexyl)-2-(4-nonoxyphenyl)pyrimidine has a molecular weight of 436.68 g/mol, XLogP of 8.74, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butylcyclohexyl)-2-(4-nonoxyphenyl)pyrimidine is sourced from PubChem (CID 19839865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).