4,5,6-tri(nonadecyl)pyrimidine

C61H118N2 — CID 91803097

IUPAC4,5,6-tri(nonadecyl)pyrimidine
SMILESCCCCCCCCCCCCCCCCCCCc1ncnc(CCCCCCCCCCCCCCCCCCC)c1CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C61H118N2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-59-60(56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)62-58-63-61(59)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h58H,4-57H2,1-3H3
InChIKeyVWGAAGBGVRQFRV-UHFFFAOYSA-N
MW879.63 g/mol
LogP22.06
Rot. Bonds54

About 4,5,6-tri(nonadecyl)pyrimidine

4,5,6-tri(nonadecyl)pyrimidine (PubChem CID 91803097) has the molecular formula C61H118N2 and a molecular weight of 879.63 g/mol. Its IUPAC name is 4,5,6-tri(nonadecyl)pyrimidine.

Molecular Properties

Compound Name4,5,6-tri(nonadecyl)pyrimidine
PubChem CID91803097
Molecular FormulaC61H118N2
Molecular Weight879.63 g/mol
Exact Mass878.93
IUPAC Name4,5,6-tri(nonadecyl)pyrimidine
SMILESCCCCCCCCCCCCCCCCCCCc1ncnc(CCCCCCCCCCCCCCCCCCC)c1CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C61H118N2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-59-60(56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)62-58-63-61(59)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h58H,4-57H2,1-3H3
InChIKeyVWGAAGBGVRQFRV-UHFFFAOYSA-N
XLogP22.06
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds54
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.63
LogP ≤ 522.06
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-trioctylpyrimidine
CID 91147699
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-dihexadecylpyrimidine
CID 91309058
4,6-di(pentadecyl)pyrimidine
CID 91242686
4,6-di(tridecyl)pyrimidine
CID 91541522
2-decyl-3,4-diethylpyridine
CID 150975827
2-heptyl-1,3,5-triazine;hydrofluoride
CID 174939388

Frequently Asked Questions

What is the IUPAC name of 4,5,6-tri(nonadecyl)pyrimidine?
The IUPAC name of 4,5,6-tri(nonadecyl)pyrimidine (CID 91803097) is 4,5,6-tri(nonadecyl)pyrimidine.
What is the SMILES notation for 4,5,6-tri(nonadecyl)pyrimidine?
The canonical SMILES for 4,5,6-tri(nonadecyl)pyrimidine is CCCCCCCCCCCCCCCCCCCc1ncnc(CCCCCCCCCCCCCCCCCCC)c1CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 4,5,6-tri(nonadecyl)pyrimidine?
The InChIKey is VWGAAGBGVRQFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H118N2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-59-60(56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)62-58-63-61(59)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h58H,4-57H2,1-3H3.
What are the key properties of 4,5,6-tri(nonadecyl)pyrimidine?
4,5,6-tri(nonadecyl)pyrimidine has a molecular weight of 879.63 g/mol, XLogP of 22.06, 54 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-tri(nonadecyl)pyrimidine is sourced from PubChem (CID 91803097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).