2-ethyl-4,5,6-tri(heptadecyl)pyrimidine

C57H110N2 — CID 91384633

IUPAC2-ethyl-4,5,6-tri(heptadecyl)pyrimidine
SMILESCCCCCCCCCCCCCCCCCc1nc(CC)nc(CCCCCCCCCCCCCCCCC)c1CCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H110N2/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-55(52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)58-57(8-4)59-56(54)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h5-53H2,1-4H3
InChIKeyDFWBCYVKHKMVFX-UHFFFAOYSA-N
MW823.52 g/mol
LogP20.28
Rot. Bonds49

About 2-ethyl-4,5,6-tri(heptadecyl)pyrimidine

2-ethyl-4,5,6-tri(heptadecyl)pyrimidine (PubChem CID 91384633) has the molecular formula C57H110N2 and a molecular weight of 823.52 g/mol. Its IUPAC name is 2-ethyl-4,5,6-tri(heptadecyl)pyrimidine.

Molecular Properties

Compound Name2-ethyl-4,5,6-tri(heptadecyl)pyrimidine
PubChem CID91384633
Molecular FormulaC57H110N2
Molecular Weight823.52 g/mol
Exact Mass822.87
IUPAC Name2-ethyl-4,5,6-tri(heptadecyl)pyrimidine
SMILESCCCCCCCCCCCCCCCCCc1nc(CC)nc(CCCCCCCCCCCCCCCCC)c1CCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H110N2/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-55(52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)58-57(8-4)59-56(54)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h5-53H2,1-4H3
InChIKeyDFWBCYVKHKMVFX-UHFFFAOYSA-N
XLogP20.28
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds49
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.52
LogP ≤ 520.28
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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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4,5,6-tri(heptadecyl)pyrimidine?
The IUPAC name of 2-ethyl-4,5,6-tri(heptadecyl)pyrimidine (CID 91384633) is 2-ethyl-4,5,6-tri(heptadecyl)pyrimidine.
What is the SMILES notation for 2-ethyl-4,5,6-tri(heptadecyl)pyrimidine?
The canonical SMILES for 2-ethyl-4,5,6-tri(heptadecyl)pyrimidine is CCCCCCCCCCCCCCCCCc1nc(CC)nc(CCCCCCCCCCCCCCCCC)c1CCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-ethyl-4,5,6-tri(heptadecyl)pyrimidine?
The InChIKey is DFWBCYVKHKMVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H110N2/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-55(52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)58-57(8-4)59-56(54)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h5-53H2,1-4H3.
What are the key properties of 2-ethyl-4,5,6-tri(heptadecyl)pyrimidine?
2-ethyl-4,5,6-tri(heptadecyl)pyrimidine has a molecular weight of 823.52 g/mol, XLogP of 20.28, 49 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4,5,6-tri(heptadecyl)pyrimidine is sourced from PubChem (CID 91384633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).