4-N-benzyl-6-tert-butyl-2-N-octylpyrimidine-2,4-diamine

C23H36N4 — CID 5276811

IUPAC4-N-benzyl-6-tert-butyl-2-N-octylpyrimidine-2,4-diamine
SMILESCCCCCCCCNc1nc(NCc2ccccc2)cc(C(C)(C)C)n1
InChIInChI=1S/C23H36N4/c1-5-6-7-8-9-13-16-24-22-26-20(23(2,3)4)17-21(27-22)25-18-19-14-11-10-12-15-19/h10-12,14-15,17H,5-9,13,16,18H2,1-4H3,(H2,24,25,26,27)
InChIKeyRBWFOKYMKUCIFD-UHFFFAOYSA-N
MW368.57 g/mol
LogP6.16
Rot. Bonds11

About 4-N-benzyl-6-tert-butyl-2-N-octylpyrimidine-2,4-diamine

4-N-benzyl-6-tert-butyl-2-N-octylpyrimidine-2,4-diamine (PubChem CID 5276811) has the molecular formula C23H36N4 and a molecular weight of 368.57 g/mol. Its IUPAC name is 4-N-benzyl-6-tert-butyl-2-N-octylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-6-tert-butyl-2-N-octylpyrimidine-2,4-diamine
PubChem CID5276811
Molecular FormulaC23H36N4
Molecular Weight368.57 g/mol
Exact Mass368.29
IUPAC Name4-N-benzyl-6-tert-butyl-2-N-octylpyrimidine-2,4-diamine
SMILESCCCCCCCCNc1nc(NCc2ccccc2)cc(C(C)(C)C)n1
InChIInChI=1S/C23H36N4/c1-5-6-7-8-9-13-16-24-22-26-20(23(2,3)4)17-21(27-22)25-18-19-14-11-10-12-15-19/h10-12,14-15,17H,5-9,13,16,18H2,1-4H3,(H2,24,25,26,27)
InChIKeyRBWFOKYMKUCIFD-UHFFFAOYSA-N
XLogP6.16
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.57
LogP ≤ 56.16
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-6-tert-butyl-2-N-octylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-benzyl-6-tert-butyl-2-N-octylpyrimidine-2,4-diamine (CID 5276811) is 4-N-benzyl-6-tert-butyl-2-N-octylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-6-tert-butyl-2-N-octylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-benzyl-6-tert-butyl-2-N-octylpyrimidine-2,4-diamine is CCCCCCCCNc1nc(NCc2ccccc2)cc(C(C)(C)C)n1.
What is the InChIKey of 4-N-benzyl-6-tert-butyl-2-N-octylpyrimidine-2,4-diamine?
The InChIKey is RBWFOKYMKUCIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4/c1-5-6-7-8-9-13-16-24-22-26-20(23(2,3)4)17-21(27-22)25-18-19-14-11-10-12-15-19/h10-12,14-15,17H,5-9,13,16,18H2,1-4H3,(H2,24,25,26,27).
What are the key properties of 4-N-benzyl-6-tert-butyl-2-N-octylpyrimidine-2,4-diamine?
4-N-benzyl-6-tert-butyl-2-N-octylpyrimidine-2,4-diamine has a molecular weight of 368.57 g/mol, XLogP of 6.16, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-6-tert-butyl-2-N-octylpyrimidine-2,4-diamine is sourced from PubChem (CID 5276811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).