4,5,6-trioctylpyrimidine

C28H52N2 — CID 91147699

IUPAC4,5,6-trioctylpyrimidine
SMILESCCCCCCCCc1ncnc(CCCCCCCC)c1CCCCCCCC
InChIInChI=1S/C28H52N2/c1-4-7-10-13-16-19-22-26-27(23-20-17-14-11-8-5-2)29-25-30-28(26)24-21-18-15-12-9-6-3/h25H,4-24H2,1-3H3
InChIKeyOGXKCJIMBIOFPE-UHFFFAOYSA-N
MW416.74 g/mol
LogP9.19
Rot. Bonds21

About 4,5,6-trioctylpyrimidine

4,5,6-trioctylpyrimidine (PubChem CID 91147699) has the molecular formula C28H52N2 and a molecular weight of 416.74 g/mol. Its IUPAC name is 4,5,6-trioctylpyrimidine.

Molecular Properties

Compound Name4,5,6-trioctylpyrimidine
PubChem CID91147699
Molecular FormulaC28H52N2
Molecular Weight416.74 g/mol
Exact Mass416.41
IUPAC Name4,5,6-trioctylpyrimidine
SMILESCCCCCCCCc1ncnc(CCCCCCCC)c1CCCCCCCC
InChIInChI=1S/C28H52N2/c1-4-7-10-13-16-19-22-26-27(23-20-17-14-11-8-5-2)29-25-30-28(26)24-21-18-15-12-9-6-3/h25H,4-24H2,1-3H3
InChIKeyOGXKCJIMBIOFPE-UHFFFAOYSA-N
XLogP9.19
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.74
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4,5,6-tri(nonadecyl)pyrimidine
CID 91803097
2-methyl-4,5,6-tripentylpyrimidine
CID 66935521
2-propyl-4,5,6-tri(tetracosyl)pyrimidine
CID 91806969
4,5,6-tri(docosyl)-2-propylpyrimidine
CID 90898493
2-ethyl-4,5,6-tri(heptadecyl)pyrimidine
CID 91384633
6-tetradecyl-7H-purine
CID 101215358
2,4-dioctadecyl-1,3,5-triazine
CID 91537200
4,6-di(pentadecyl)pyrimidine
CID 91242686
4,6-di(tridecyl)pyrimidine
CID 91541522
4,6-dihexadecylpyrimidine
CID 91309058
2-decyl-3,4-diethylpyridine
CID 150975827
4,5,6-tripentyl-2-propylpyrimidine
CID 90692592

Frequently Asked Questions

What is the IUPAC name of 4,5,6-trioctylpyrimidine?
The IUPAC name of 4,5,6-trioctylpyrimidine (CID 91147699) is 4,5,6-trioctylpyrimidine.
What is the SMILES notation for 4,5,6-trioctylpyrimidine?
The canonical SMILES for 4,5,6-trioctylpyrimidine is CCCCCCCCc1ncnc(CCCCCCCC)c1CCCCCCCC.
What is the InChIKey of 4,5,6-trioctylpyrimidine?
The InChIKey is OGXKCJIMBIOFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N2/c1-4-7-10-13-16-19-22-26-27(23-20-17-14-11-8-5-2)29-25-30-28(26)24-21-18-15-12-9-6-3/h25H,4-24H2,1-3H3.
What are the key properties of 4,5,6-trioctylpyrimidine?
4,5,6-trioctylpyrimidine has a molecular weight of 416.74 g/mol, XLogP of 9.19, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trioctylpyrimidine is sourced from PubChem (CID 91147699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).