2-butyl-4,6-didodecylpyrimidine

C32H60N2 — CID 91545608

IUPAC2-butyl-4,6-didodecylpyrimidine
SMILESCCCCCCCCCCCCc1cc(CCCCCCCCCCCC)nc(CCCC)n1
InChIInChI=1S/C32H60N2/c1-4-7-10-12-14-16-18-20-22-24-26-30-29-31(34-32(33-30)28-9-6-3)27-25-23-21-19-17-15-13-11-8-5-2/h29H,4-28H2,1-3H3
InChIKeyMOAPEEFJVPOEHC-UHFFFAOYSA-N
MW472.85 g/mol
LogP10.75
Rot. Bonds25

About 2-butyl-4,6-didodecylpyrimidine

2-butyl-4,6-didodecylpyrimidine (PubChem CID 91545608) has the molecular formula C32H60N2 and a molecular weight of 472.85 g/mol. Its IUPAC name is 2-butyl-4,6-didodecylpyrimidine.

Molecular Properties

Compound Name2-butyl-4,6-didodecylpyrimidine
PubChem CID91545608
Molecular FormulaC32H60N2
Molecular Weight472.85 g/mol
Exact Mass472.48
IUPAC Name2-butyl-4,6-didodecylpyrimidine
SMILESCCCCCCCCCCCCc1cc(CCCCCCCCCCCC)nc(CCCC)n1
InChIInChI=1S/C32H60N2/c1-4-7-10-12-14-16-18-20-22-24-26-30-29-31(34-32(33-30)28-9-6-3)27-25-23-21-19-17-15-13-11-8-5-2/h29H,4-28H2,1-3H3
InChIKeyMOAPEEFJVPOEHC-UHFFFAOYSA-N
XLogP10.75
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.85
LogP ≤ 510.75
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
4,6-di(octacosyl)-2-propylpyrimidine
CID 91419921
2-butyl-4,6-di(nonyl)-1,3,5-triazine
CID 91505211
4,6-didodecyl-2-methylpyrimidine
CID 66935955
2-methyl-4,6-dioctylpyrimidine
CID 66935791
4-butyl-2,6-di(docosyl)pyridine
CID 91143668
4-methyl-2,6-dioctylpyridine
CID 66935754
2,6-diheptyl-4-propylpyridine
CID 91426264
4,6-di(pentadecyl)pyrimidine
CID 91242686
4,6-di(tridecyl)pyrimidine
CID 91541522
4,6-dihexadecylpyrimidine
CID 91309058
2,4-didecyl-6-ethyl-1,3,5-triazine
CID 123764095

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4,6-didodecylpyrimidine?
The IUPAC name of 2-butyl-4,6-didodecylpyrimidine (CID 91545608) is 2-butyl-4,6-didodecylpyrimidine.
What is the SMILES notation for 2-butyl-4,6-didodecylpyrimidine?
The canonical SMILES for 2-butyl-4,6-didodecylpyrimidine is CCCCCCCCCCCCc1cc(CCCCCCCCCCCC)nc(CCCC)n1.
What is the InChIKey of 2-butyl-4,6-didodecylpyrimidine?
The InChIKey is MOAPEEFJVPOEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60N2/c1-4-7-10-12-14-16-18-20-22-24-26-30-29-31(34-32(33-30)28-9-6-3)27-25-23-21-19-17-15-13-11-8-5-2/h29H,4-28H2,1-3H3.
What are the key properties of 2-butyl-4,6-didodecylpyrimidine?
2-butyl-4,6-didodecylpyrimidine has a molecular weight of 472.85 g/mol, XLogP of 10.75, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4,6-didodecylpyrimidine is sourced from PubChem (CID 91545608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).