4,6-didodecyl-2-methylpyrimidine

C29H54N2 — CID 66935955

IUPAC4,6-didodecyl-2-methylpyrimidine
SMILESCCCCCCCCCCCCc1cc(CCCCCCCCCCCC)nc(C)n1
InChIInChI=1S/C29H54N2/c1-4-6-8-10-12-14-16-18-20-22-24-28-26-29(31-27(3)30-28)25-23-21-19-17-15-13-11-9-7-5-2/h26H,4-25H2,1-3H3
InChIKeyADBXRWUKLHLWNU-UHFFFAOYSA-N
MW430.77 g/mol
LogP9.71
Rot. Bonds22

About 4,6-didodecyl-2-methylpyrimidine

4,6-didodecyl-2-methylpyrimidine (PubChem CID 66935955) has the molecular formula C29H54N2 and a molecular weight of 430.77 g/mol. Its IUPAC name is 4,6-didodecyl-2-methylpyrimidine.

Molecular Properties

Compound Name4,6-didodecyl-2-methylpyrimidine
PubChem CID66935955
Molecular FormulaC29H54N2
Molecular Weight430.77 g/mol
Exact Mass430.43
IUPAC Name4,6-didodecyl-2-methylpyrimidine
SMILESCCCCCCCCCCCCc1cc(CCCCCCCCCCCC)nc(C)n1
InChIInChI=1S/C29H54N2/c1-4-6-8-10-12-14-16-18-20-22-24-28-26-29(31-27(3)30-28)25-23-21-19-17-15-13-11-9-7-5-2/h26H,4-25H2,1-3H3
InChIKeyADBXRWUKLHLWNU-UHFFFAOYSA-N
XLogP9.71
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.77
LogP ≤ 59.71
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-methyl-4,6-dioctylpyrimidine
CID 66935791
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 4,6-didodecyl-2-methylpyrimidine?
The IUPAC name of 4,6-didodecyl-2-methylpyrimidine (CID 66935955) is 4,6-didodecyl-2-methylpyrimidine.
What is the SMILES notation for 4,6-didodecyl-2-methylpyrimidine?
The canonical SMILES for 4,6-didodecyl-2-methylpyrimidine is CCCCCCCCCCCCc1cc(CCCCCCCCCCCC)nc(C)n1.
What is the InChIKey of 4,6-didodecyl-2-methylpyrimidine?
The InChIKey is ADBXRWUKLHLWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N2/c1-4-6-8-10-12-14-16-18-20-22-24-28-26-29(31-27(3)30-28)25-23-21-19-17-15-13-11-9-7-5-2/h26H,4-25H2,1-3H3.
What are the key properties of 4,6-didodecyl-2-methylpyrimidine?
4,6-didodecyl-2-methylpyrimidine has a molecular weight of 430.77 g/mol, XLogP of 9.71, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-didodecyl-2-methylpyrimidine is sourced from PubChem (CID 66935955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).