2-methyl-4,6-dioctylpyrimidine

C21H38N2 — CID 66935791

IUPAC2-methyl-4,6-dioctylpyrimidine
SMILESCCCCCCCCc1cc(CCCCCCCC)nc(C)n1
InChIInChI=1S/C21H38N2/c1-4-6-8-10-12-14-16-20-18-21(23-19(3)22-20)17-15-13-11-9-7-5-2/h18H,4-17H2,1-3H3
InChIKeyHHYUJWYBHLTSHS-UHFFFAOYSA-N
MW318.55 g/mol
LogP6.59
Rot. Bonds14

About 2-methyl-4,6-dioctylpyrimidine

2-methyl-4,6-dioctylpyrimidine (PubChem CID 66935791) has the molecular formula C21H38N2 and a molecular weight of 318.55 g/mol. Its IUPAC name is 2-methyl-4,6-dioctylpyrimidine.

Molecular Properties

Compound Name2-methyl-4,6-dioctylpyrimidine
PubChem CID66935791
Molecular FormulaC21H38N2
Molecular Weight318.55 g/mol
Exact Mass318.30
IUPAC Name2-methyl-4,6-dioctylpyrimidine
SMILESCCCCCCCCc1cc(CCCCCCCC)nc(C)n1
InChIInChI=1S/C21H38N2/c1-4-6-8-10-12-14-16-20-18-21(23-19(3)22-20)17-15-13-11-9-7-5-2/h18H,4-17H2,1-3H3
InChIKeyHHYUJWYBHLTSHS-UHFFFAOYSA-N
XLogP6.59
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 56.59
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-didodecyl-2-methylpyrimidine
CID 66935955
4-methyl-2,6-dioctylpyridine
CID 66935754
2-butyl-4,6-dihexylpyrimidine
CID 91010912
2-butyl-4,6-didodecylpyrimidine
CID 91545608
4,6-di(octacosyl)-2-propylpyrimidine
CID 91419921
2,6-diheptyl-4-propylpyridine
CID 91426264
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-methyl-4,6-di(octacosyl)-1,3,5-triazine
CID 66935655
2-methyl-4,6-di(undecyl)-1,3,5-triazine
CID 66935894

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,6-dioctylpyrimidine?
The IUPAC name of 2-methyl-4,6-dioctylpyrimidine (CID 66935791) is 2-methyl-4,6-dioctylpyrimidine.
What is the SMILES notation for 2-methyl-4,6-dioctylpyrimidine?
The canonical SMILES for 2-methyl-4,6-dioctylpyrimidine is CCCCCCCCc1cc(CCCCCCCC)nc(C)n1.
What is the InChIKey of 2-methyl-4,6-dioctylpyrimidine?
The InChIKey is HHYUJWYBHLTSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2/c1-4-6-8-10-12-14-16-20-18-21(23-19(3)22-20)17-15-13-11-9-7-5-2/h18H,4-17H2,1-3H3.
What are the key properties of 2-methyl-4,6-dioctylpyrimidine?
2-methyl-4,6-dioctylpyrimidine has a molecular weight of 318.55 g/mol, XLogP of 6.59, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,6-dioctylpyrimidine is sourced from PubChem (CID 66935791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).