4,6-di(tridecyl)pyrimidine

C30H56N2 — CID 91541522

IUPAC4,6-di(tridecyl)pyrimidine
SMILESCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCC)ncn1
InChIInChI=1S/C30H56N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-27-30(32-28-31-29)26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26H2,1-2H3
InChIKeyXIFPITZENSDEMJ-UHFFFAOYSA-N
MW444.79 g/mol
LogP10.18
Rot. Bonds24

About 4,6-di(tridecyl)pyrimidine

4,6-di(tridecyl)pyrimidine (PubChem CID 91541522) has the molecular formula C30H56N2 and a molecular weight of 444.79 g/mol. Its IUPAC name is 4,6-di(tridecyl)pyrimidine.

Molecular Properties

Compound Name4,6-di(tridecyl)pyrimidine
PubChem CID91541522
Molecular FormulaC30H56N2
Molecular Weight444.79 g/mol
Exact Mass444.44
IUPAC Name4,6-di(tridecyl)pyrimidine
SMILESCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCC)ncn1
InChIInChI=1S/C30H56N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-27-30(32-28-31-29)26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26H2,1-2H3
InChIKeyXIFPITZENSDEMJ-UHFFFAOYSA-N
XLogP10.18
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.79
LogP ≤ 510.18
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-dihexadecylpyrimidine
CID 91309058
4,6-di(pentadecyl)pyrimidine
CID 91242686
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-di(tridecyl)pyrimidine?
The IUPAC name of 4,6-di(tridecyl)pyrimidine (CID 91541522) is 4,6-di(tridecyl)pyrimidine.
What is the SMILES notation for 4,6-di(tridecyl)pyrimidine?
The canonical SMILES for 4,6-di(tridecyl)pyrimidine is CCCCCCCCCCCCCc1cc(CCCCCCCCCCCCC)ncn1.
What is the InChIKey of 4,6-di(tridecyl)pyrimidine?
The InChIKey is XIFPITZENSDEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-27-30(32-28-31-29)26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26H2,1-2H3.
What are the key properties of 4,6-di(tridecyl)pyrimidine?
4,6-di(tridecyl)pyrimidine has a molecular weight of 444.79 g/mol, XLogP of 10.18, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-di(tridecyl)pyrimidine is sourced from PubChem (CID 91541522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).