4,6-dihexadecylpyrimidine

C36H68N2 — CID 91309058

IUPAC4,6-dihexadecylpyrimidine
SMILESCCCCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCCCCC)ncn1
InChIInChI=1S/C36H68N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-33-36(38-34-37-35)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3
InChIKeyIFWPCTKLRACMIB-UHFFFAOYSA-N
MW528.95 g/mol
LogP12.52
Rot. Bonds30

About 4,6-dihexadecylpyrimidine

4,6-dihexadecylpyrimidine (PubChem CID 91309058) has the molecular formula C36H68N2 and a molecular weight of 528.95 g/mol. Its IUPAC name is 4,6-dihexadecylpyrimidine.

Molecular Properties

Compound Name4,6-dihexadecylpyrimidine
PubChem CID91309058
Molecular FormulaC36H68N2
Molecular Weight528.95 g/mol
Exact Mass528.54
IUPAC Name4,6-dihexadecylpyrimidine
SMILESCCCCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCCCCC)ncn1
InChIInChI=1S/C36H68N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-33-36(38-34-37-35)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3
InChIKeyIFWPCTKLRACMIB-UHFFFAOYSA-N
XLogP12.52
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.95
LogP ≤ 512.52
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

4,6-di(pentadecyl)pyrimidine
CID 91242686
4,6-di(tridecyl)pyrimidine
CID 91541522
4,6-didodecyl-2-methylpyrimidine
CID 66935955
2-methyl-4,6-dioctylpyrimidine
CID 66935791
4-butyl-2,6-di(docosyl)pyridine
CID 91143668
2-butyl-4,6-dihexylpyrimidine
CID 91010912
2-butyl-4,6-didodecylpyrimidine
CID 91545608
2,6-diheptyl-4-propylpyridine
CID 91426264
4,6-di(octacosyl)-2-propylpyrimidine
CID 91419921
2-decyl-4-ethylpyridine;tetradecane
CID 174509045
2,4-dioctadecyl-1,3,5-triazine
CID 91537200
4-chloro-2-heptylpyridine
CID 166820805

Frequently Asked Questions

What is the IUPAC name of 4,6-dihexadecylpyrimidine?
The IUPAC name of 4,6-dihexadecylpyrimidine (CID 91309058) is 4,6-dihexadecylpyrimidine.
What is the SMILES notation for 4,6-dihexadecylpyrimidine?
The canonical SMILES for 4,6-dihexadecylpyrimidine is CCCCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCCCCC)ncn1.
What is the InChIKey of 4,6-dihexadecylpyrimidine?
The InChIKey is IFWPCTKLRACMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H68N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-33-36(38-34-37-35)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3.
What are the key properties of 4,6-dihexadecylpyrimidine?
4,6-dihexadecylpyrimidine has a molecular weight of 528.95 g/mol, XLogP of 12.52, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihexadecylpyrimidine is sourced from PubChem (CID 91309058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).