4,6-di(octacosyl)-2-propylpyrimidine

C63H122N2 — CID 91419921

IUPAC4,6-di(octacosyl)-2-propylpyrimidine
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)nc(CCC)n1
InChIInChI=1S/C63H122N2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-58-61-60-62(65-63(64-61)57-6-3)59-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h60H,4-59H2,1-3H3
InChIKeyPTNKNEVJCFIGFH-UHFFFAOYSA-N
MW907.68 g/mol
LogP22.84
Rot. Bonds56

About 4,6-di(octacosyl)-2-propylpyrimidine

4,6-di(octacosyl)-2-propylpyrimidine (PubChem CID 91419921) has the molecular formula C63H122N2 and a molecular weight of 907.68 g/mol. Its IUPAC name is 4,6-di(octacosyl)-2-propylpyrimidine.

Molecular Properties

Compound Name4,6-di(octacosyl)-2-propylpyrimidine
PubChem CID91419921
Molecular FormulaC63H122N2
Molecular Weight907.68 g/mol
Exact Mass906.96
IUPAC Name4,6-di(octacosyl)-2-propylpyrimidine
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)nc(CCC)n1
InChIInChI=1S/C63H122N2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-58-61-60-62(65-63(64-61)57-6-3)59-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h60H,4-59H2,1-3H3
InChIKeyPTNKNEVJCFIGFH-UHFFFAOYSA-N
XLogP22.84
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds56
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.68
LogP ≤ 522.84
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-butyl-4,6-dihexylpyrimidine
CID 91010912
2-butyl-4,6-didodecylpyrimidine
CID 91545608
2-methyl-4,6-dioctylpyrimidine
CID 66935791
4,6-didodecyl-2-methylpyrimidine
CID 66935955
2,6-diheptyl-4-propylpyridine
CID 91426264
4-methyl-2,6-dioctylpyridine
CID 66935754
4-butyl-2,6-di(docosyl)pyridine
CID 91143668
4,6-di(pentadecyl)pyrimidine
CID 91242686
4,6-di(tridecyl)pyrimidine
CID 91541522
4,6-dihexadecylpyrimidine
CID 91309058
2-butyl-4,6-di(nonyl)-1,3,5-triazine
CID 91505211
2-propyl-4,5,6-tri(tetracosyl)pyrimidine
CID 91806969

Frequently Asked Questions

What is the IUPAC name of 4,6-di(octacosyl)-2-propylpyrimidine?
The IUPAC name of 4,6-di(octacosyl)-2-propylpyrimidine (CID 91419921) is 4,6-di(octacosyl)-2-propylpyrimidine.
What is the SMILES notation for 4,6-di(octacosyl)-2-propylpyrimidine?
The canonical SMILES for 4,6-di(octacosyl)-2-propylpyrimidine is CCCCCCCCCCCCCCCCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)nc(CCC)n1.
What is the InChIKey of 4,6-di(octacosyl)-2-propylpyrimidine?
The InChIKey is PTNKNEVJCFIGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H122N2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-58-61-60-62(65-63(64-61)57-6-3)59-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h60H,4-59H2,1-3H3.
What are the key properties of 4,6-di(octacosyl)-2-propylpyrimidine?
4,6-di(octacosyl)-2-propylpyrimidine has a molecular weight of 907.68 g/mol, XLogP of 22.84, 56 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-di(octacosyl)-2-propylpyrimidine is sourced from PubChem (CID 91419921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).