6-tert-butyl-2-N,4-N-dioctylpyrimidine-2,4-diamine

C24H46N4 — CID 5276808

IUPAC6-tert-butyl-2-N,4-N-dioctylpyrimidine-2,4-diamine
SMILESCCCCCCCCNc1cc(C(C)(C)C)nc(NCCCCCCCC)n1
InChIInChI=1S/C24H46N4/c1-6-8-10-12-14-16-18-25-22-20-21(24(3,4)5)27-23(28-22)26-19-17-15-13-11-9-7-2/h20H,6-19H2,1-5H3,(H2,25,26,27,28)
InChIKeyDOODVZYOARNAPW-UHFFFAOYSA-N
MW390.66 g/mol
LogP7.32
Rot. Bonds16

About 6-tert-butyl-2-N,4-N-dioctylpyrimidine-2,4-diamine

6-tert-butyl-2-N,4-N-dioctylpyrimidine-2,4-diamine (PubChem CID 5276808) has the molecular formula C24H46N4 and a molecular weight of 390.66 g/mol. Its IUPAC name is 6-tert-butyl-2-N,4-N-dioctylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-tert-butyl-2-N,4-N-dioctylpyrimidine-2,4-diamine
PubChem CID5276808
Molecular FormulaC24H46N4
Molecular Weight390.66 g/mol
Exact Mass390.37
IUPAC Name6-tert-butyl-2-N,4-N-dioctylpyrimidine-2,4-diamine
SMILESCCCCCCCCNc1cc(C(C)(C)C)nc(NCCCCCCCC)n1
InChIInChI=1S/C24H46N4/c1-6-8-10-12-14-16-18-25-22-20-21(24(3,4)5)27-23(28-22)26-19-17-15-13-11-9-7-2/h20H,6-19H2,1-5H3,(H2,25,26,27,28)
InChIKeyDOODVZYOARNAPW-UHFFFAOYSA-N
XLogP7.32
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.66
LogP ≤ 57.32
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 6-tert-butyl-2-N,4-N-dioctylpyrimidine-2,4-diamine?
The IUPAC name of 6-tert-butyl-2-N,4-N-dioctylpyrimidine-2,4-diamine (CID 5276808) is 6-tert-butyl-2-N,4-N-dioctylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-tert-butyl-2-N,4-N-dioctylpyrimidine-2,4-diamine?
The canonical SMILES for 6-tert-butyl-2-N,4-N-dioctylpyrimidine-2,4-diamine is CCCCCCCCNc1cc(C(C)(C)C)nc(NCCCCCCCC)n1.
What is the InChIKey of 6-tert-butyl-2-N,4-N-dioctylpyrimidine-2,4-diamine?
The InChIKey is DOODVZYOARNAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N4/c1-6-8-10-12-14-16-18-25-22-20-21(24(3,4)5)27-23(28-22)26-19-17-15-13-11-9-7-2/h20H,6-19H2,1-5H3,(H2,25,26,27,28).
What are the key properties of 6-tert-butyl-2-N,4-N-dioctylpyrimidine-2,4-diamine?
6-tert-butyl-2-N,4-N-dioctylpyrimidine-2,4-diamine has a molecular weight of 390.66 g/mol, XLogP of 7.32, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-N,4-N-dioctylpyrimidine-2,4-diamine is sourced from PubChem (CID 5276808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).