4-N-benzyl-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine

C26H42N4 — CID 5276775

IUPAC4-N-benzyl-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine
SMILESCCCCCCCCNc1nc(C)c(CCCCCC)c(NCc2ccccc2)n1
InChIInChI=1S/C26H42N4/c1-4-6-8-10-11-16-20-27-26-29-22(3)24(19-15-9-7-5-2)25(30-26)28-21-23-17-13-12-14-18-23/h12-14,17-18H,4-11,15-16,19-21H2,1-3H3,(H2,27,28,29,30)
InChIKeyOTNNRILYXJLGRA-UHFFFAOYSA-N
MW410.65 g/mol
LogP7.29
Rot. Bonds16

About 4-N-benzyl-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine

4-N-benzyl-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine (PubChem CID 5276775) has the molecular formula C26H42N4 and a molecular weight of 410.65 g/mol. Its IUPAC name is 4-N-benzyl-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine
PubChem CID5276775
Molecular FormulaC26H42N4
Molecular Weight410.65 g/mol
Exact Mass410.34
IUPAC Name4-N-benzyl-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine
SMILESCCCCCCCCNc1nc(C)c(CCCCCC)c(NCc2ccccc2)n1
InChIInChI=1S/C26H42N4/c1-4-6-8-10-11-16-20-27-26-29-22(3)24(19-15-9-7-5-2)25(30-26)28-21-23-17-13-12-14-18-23/h12-14,17-18H,4-11,15-16,19-21H2,1-3H3,(H2,27,28,29,30)
InChIKeyOTNNRILYXJLGRA-UHFFFAOYSA-N
XLogP7.29
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 57.29
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 4-N-benzyl-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-benzyl-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine (CID 5276775) is 4-N-benzyl-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-benzyl-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine is CCCCCCCCNc1nc(C)c(CCCCCC)c(NCc2ccccc2)n1.
What is the InChIKey of 4-N-benzyl-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine?
The InChIKey is OTNNRILYXJLGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4/c1-4-6-8-10-11-16-20-27-26-29-22(3)24(19-15-9-7-5-2)25(30-26)28-21-23-17-13-12-14-18-23/h12-14,17-18H,4-11,15-16,19-21H2,1-3H3,(H2,27,28,29,30).
What are the key properties of 4-N-benzyl-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine?
4-N-benzyl-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine has a molecular weight of 410.65 g/mol, XLogP of 7.29, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine is sourced from PubChem (CID 5276775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).