4,5,6-tri(docosyl)-2-propylpyrimidine

C73H142N2 — CID 90898493

IUPAC4,5,6-tri(docosyl)-2-propylpyrimidine
SMILESCCCCCCCCCCCCCCCCCCCCCCc1nc(CCC)nc(CCCCCCCCCCCCCCCCCCCCCC)c1CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C73H142N2/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-57-60-63-67-70-71(68-64-61-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)74-73(66-8-4)75-72(70)69-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h5-69H2,1-4H3
InChIKeyHBWIBCOIXYHGHQ-UHFFFAOYSA-N
MW1047.95 g/mol
LogP26.52
Rot. Bonds65

About 4,5,6-tri(docosyl)-2-propylpyrimidine

4,5,6-tri(docosyl)-2-propylpyrimidine (PubChem CID 90898493) has the molecular formula C73H142N2 and a molecular weight of 1047.95 g/mol. Its IUPAC name is 4,5,6-tri(docosyl)-2-propylpyrimidine.

Molecular Properties

Compound Name4,5,6-tri(docosyl)-2-propylpyrimidine
PubChem CID90898493
Molecular FormulaC73H142N2
Molecular Weight1047.95 g/mol
Exact Mass1047.12
IUPAC Name4,5,6-tri(docosyl)-2-propylpyrimidine
SMILESCCCCCCCCCCCCCCCCCCCCCCc1nc(CCC)nc(CCCCCCCCCCCCCCCCCCCCCC)c1CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C73H142N2/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-57-60-63-67-70-71(68-64-61-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)74-73(66-8-4)75-72(70)69-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h5-69H2,1-4H3
InChIKeyHBWIBCOIXYHGHQ-UHFFFAOYSA-N
XLogP26.52
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds65
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.95
LogP ≤ 526.52
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

2-propyl-4,5,6-tri(tetracosyl)pyrimidine
CID 91806969
4,5,6-tripentyl-2-propylpyrimidine
CID 90692592
2-ethyl-4,5,6-tri(heptadecyl)pyrimidine
CID 91384633
2-methyl-4,5,6-tripentylpyrimidine
CID 66935521
4,5,6-trioctylpyrimidine
CID 91147699
4,5,6-tri(nonadecyl)pyrimidine
CID 91803097
2-butyl-4,6-di(nonyl)-1,3,5-triazine
CID 91505211
2-methyl-4,6-di(octacosyl)-1,3,5-triazine
CID 66935655
2-methyl-4,6-di(undecyl)-1,3,5-triazine
CID 66935894
4,6-di(octacosyl)-2-propylpyrimidine
CID 91419921
6-chloro-5-octyl-2-propylpyrimidin-4-amine
CID 154161263
2,4-dibutyl-6-propyl-1,3,5-triazine
CID 59908452

Frequently Asked Questions

What is the IUPAC name of 4,5,6-tri(docosyl)-2-propylpyrimidine?
The IUPAC name of 4,5,6-tri(docosyl)-2-propylpyrimidine (CID 90898493) is 4,5,6-tri(docosyl)-2-propylpyrimidine.
What is the SMILES notation for 4,5,6-tri(docosyl)-2-propylpyrimidine?
The canonical SMILES for 4,5,6-tri(docosyl)-2-propylpyrimidine is CCCCCCCCCCCCCCCCCCCCCCc1nc(CCC)nc(CCCCCCCCCCCCCCCCCCCCCC)c1CCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 4,5,6-tri(docosyl)-2-propylpyrimidine?
The InChIKey is HBWIBCOIXYHGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H142N2/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-57-60-63-67-70-71(68-64-61-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)74-73(66-8-4)75-72(70)69-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h5-69H2,1-4H3.
What are the key properties of 4,5,6-tri(docosyl)-2-propylpyrimidine?
4,5,6-tri(docosyl)-2-propylpyrimidine has a molecular weight of 1047.95 g/mol, XLogP of 26.52, 65 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-tri(docosyl)-2-propylpyrimidine is sourced from PubChem (CID 90898493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).