5-hexyl-6-methyl-2-N,4-N-dioctylpyrimidine-2,4-diamine

C27H52N4 — CID 5276773

IUPAC5-hexyl-6-methyl-2-N,4-N-dioctylpyrimidine-2,4-diamine
SMILESCCCCCCCCNc1nc(C)c(CCCCCC)c(NCCCCCCCC)n1
InChIInChI=1S/C27H52N4/c1-5-8-11-14-16-19-22-28-26-25(21-18-13-10-7-3)24(4)30-27(31-26)29-23-20-17-15-12-9-6-2/h5-23H2,1-4H3,(H2,28,29,30,31)
InChIKeyPVGKMQLBQHMEGU-UHFFFAOYSA-N
MW432.74 g/mol
LogP8.45
Rot. Bonds21

About 5-hexyl-6-methyl-2-N,4-N-dioctylpyrimidine-2,4-diamine

5-hexyl-6-methyl-2-N,4-N-dioctylpyrimidine-2,4-diamine (PubChem CID 5276773) has the molecular formula C27H52N4 and a molecular weight of 432.74 g/mol. Its IUPAC name is 5-hexyl-6-methyl-2-N,4-N-dioctylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-hexyl-6-methyl-2-N,4-N-dioctylpyrimidine-2,4-diamine
PubChem CID5276773
Molecular FormulaC27H52N4
Molecular Weight432.74 g/mol
Exact Mass432.42
IUPAC Name5-hexyl-6-methyl-2-N,4-N-dioctylpyrimidine-2,4-diamine
SMILESCCCCCCCCNc1nc(C)c(CCCCCC)c(NCCCCCCCC)n1
InChIInChI=1S/C27H52N4/c1-5-8-11-14-16-19-22-28-26-25(21-18-13-10-7-3)24(4)30-27(31-26)29-23-20-17-15-12-9-6-2/h5-23H2,1-4H3,(H2,28,29,30,31)
InChIKeyPVGKMQLBQHMEGU-UHFFFAOYSA-N
XLogP8.45
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.74
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hexyl-6-methyl-2-N,4-N-dioctylpyrimidine-2,4-diamine?
The IUPAC name of 5-hexyl-6-methyl-2-N,4-N-dioctylpyrimidine-2,4-diamine (CID 5276773) is 5-hexyl-6-methyl-2-N,4-N-dioctylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-hexyl-6-methyl-2-N,4-N-dioctylpyrimidine-2,4-diamine?
The canonical SMILES for 5-hexyl-6-methyl-2-N,4-N-dioctylpyrimidine-2,4-diamine is CCCCCCCCNc1nc(C)c(CCCCCC)c(NCCCCCCCC)n1.
What is the InChIKey of 5-hexyl-6-methyl-2-N,4-N-dioctylpyrimidine-2,4-diamine?
The InChIKey is PVGKMQLBQHMEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52N4/c1-5-8-11-14-16-19-22-28-26-25(21-18-13-10-7-3)24(4)30-27(31-26)29-23-20-17-15-12-9-6-2/h5-23H2,1-4H3,(H2,28,29,30,31).
What are the key properties of 5-hexyl-6-methyl-2-N,4-N-dioctylpyrimidine-2,4-diamine?
5-hexyl-6-methyl-2-N,4-N-dioctylpyrimidine-2,4-diamine has a molecular weight of 432.74 g/mol, XLogP of 8.45, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-6-methyl-2-N,4-N-dioctylpyrimidine-2,4-diamine is sourced from PubChem (CID 5276773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).