4-[2-(dioctylamino)ethoxy]pyrimidin-2-amine

C22H42N4O — CID 3025155

IUPAC4-[2-(dioctylamino)ethoxy]pyrimidin-2-amine
SMILESCCCCCCCCN(CCCCCCCC)CCOc1ccnc(N)n1
InChIInChI=1S/C22H42N4O/c1-3-5-7-9-11-13-17-26(18-14-12-10-8-6-4-2)19-20-27-21-15-16-24-22(23)25-21/h15-16H,3-14,17-20H2,1-2H3,(H2,23,24,25)
InChIKeyAXJIPCUJIFBEBX-UHFFFAOYSA-N
MW378.61 g/mol
LogP5.46
Rot. Bonds18

About 4-[2-(dioctylamino)ethoxy]pyrimidin-2-amine

4-[2-(dioctylamino)ethoxy]pyrimidin-2-amine (PubChem CID 3025155) has the molecular formula C22H42N4O and a molecular weight of 378.61 g/mol. Its IUPAC name is 4-[2-(dioctylamino)ethoxy]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(dioctylamino)ethoxy]pyrimidin-2-amine
PubChem CID3025155
Molecular FormulaC22H42N4O
Molecular Weight378.61 g/mol
Exact Mass378.34
IUPAC Name4-[2-(dioctylamino)ethoxy]pyrimidin-2-amine
SMILESCCCCCCCCN(CCCCCCCC)CCOc1ccnc(N)n1
InChIInChI=1S/C22H42N4O/c1-3-5-7-9-11-13-17-26(18-14-12-10-8-6-4-2)19-20-27-21-15-16-24-22(23)25-21/h15-16H,3-14,17-20H2,1-2H3,(H2,23,24,25)
InChIKeyAXJIPCUJIFBEBX-UHFFFAOYSA-N
XLogP5.46
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.61
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(dioctylamino)ethoxy]pyrimidin-2-amine?
The IUPAC name of 4-[2-(dioctylamino)ethoxy]pyrimidin-2-amine (CID 3025155) is 4-[2-(dioctylamino)ethoxy]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(dioctylamino)ethoxy]pyrimidin-2-amine?
The canonical SMILES for 4-[2-(dioctylamino)ethoxy]pyrimidin-2-amine is CCCCCCCCN(CCCCCCCC)CCOc1ccnc(N)n1.
What is the InChIKey of 4-[2-(dioctylamino)ethoxy]pyrimidin-2-amine?
The InChIKey is AXJIPCUJIFBEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N4O/c1-3-5-7-9-11-13-17-26(18-14-12-10-8-6-4-2)19-20-27-21-15-16-24-22(23)25-21/h15-16H,3-14,17-20H2,1-2H3,(H2,23,24,25).
What are the key properties of 4-[2-(dioctylamino)ethoxy]pyrimidin-2-amine?
4-[2-(dioctylamino)ethoxy]pyrimidin-2-amine has a molecular weight of 378.61 g/mol, XLogP of 5.46, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dioctylamino)ethoxy]pyrimidin-2-amine is sourced from PubChem (CID 3025155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).