2-[2-[[5-hexyl-6-methyl-2-(octylamino)pyrimidin-4-yl]amino]ethoxy]ethanol

C23H44N4O2 — CID 5276805

IUPAC2-[2-[[5-hexyl-6-methyl-2-(octylamino)pyrimidin-4-yl]amino]ethoxy]ethanol
SMILESCCCCCCCCNc1nc(C)c(CCCCCC)c(NCCOCCO)n1
InChIInChI=1S/C23H44N4O2/c1-4-6-8-10-11-13-15-25-23-26-20(3)21(14-12-9-7-5-2)22(27-23)24-16-18-29-19-17-28/h28H,4-19H2,1-3H3,(H2,24,25,26,27)
InChIKeyHFLIOOUZCZQZRI-UHFFFAOYSA-N
MW408.63 g/mol
LogP5.10
Rot. Bonds19

About 2-[2-[[5-hexyl-6-methyl-2-(octylamino)pyrimidin-4-yl]amino]ethoxy]ethanol

2-[2-[[5-hexyl-6-methyl-2-(octylamino)pyrimidin-4-yl]amino]ethoxy]ethanol (PubChem CID 5276805) has the molecular formula C23H44N4O2 and a molecular weight of 408.63 g/mol. Its IUPAC name is 2-[2-[[5-hexyl-6-methyl-2-(octylamino)pyrimidin-4-yl]amino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[5-hexyl-6-methyl-2-(octylamino)pyrimidin-4-yl]amino]ethoxy]ethanol
PubChem CID5276805
Molecular FormulaC23H44N4O2
Molecular Weight408.63 g/mol
Exact Mass408.35
IUPAC Name2-[2-[[5-hexyl-6-methyl-2-(octylamino)pyrimidin-4-yl]amino]ethoxy]ethanol
SMILESCCCCCCCCNc1nc(C)c(CCCCCC)c(NCCOCCO)n1
InChIInChI=1S/C23H44N4O2/c1-4-6-8-10-11-13-15-25-23-26-20(3)21(14-12-9-7-5-2)22(27-23)24-16-18-29-19-17-28/h28H,4-19H2,1-3H3,(H2,24,25,26,27)
InChIKeyHFLIOOUZCZQZRI-UHFFFAOYSA-N
XLogP5.10
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-[2-[[5-hexyl-6-methyl-2-(octylamino)pyrimidin-4-yl]amino]ethoxy]ethanol?
The IUPAC name of 2-[2-[[5-hexyl-6-methyl-2-(octylamino)pyrimidin-4-yl]amino]ethoxy]ethanol (CID 5276805) is 2-[2-[[5-hexyl-6-methyl-2-(octylamino)pyrimidin-4-yl]amino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[[5-hexyl-6-methyl-2-(octylamino)pyrimidin-4-yl]amino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[[5-hexyl-6-methyl-2-(octylamino)pyrimidin-4-yl]amino]ethoxy]ethanol is CCCCCCCCNc1nc(C)c(CCCCCC)c(NCCOCCO)n1.
What is the InChIKey of 2-[2-[[5-hexyl-6-methyl-2-(octylamino)pyrimidin-4-yl]amino]ethoxy]ethanol?
The InChIKey is HFLIOOUZCZQZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N4O2/c1-4-6-8-10-11-13-15-25-23-26-20(3)21(14-12-9-7-5-2)22(27-23)24-16-18-29-19-17-28/h28H,4-19H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 2-[2-[[5-hexyl-6-methyl-2-(octylamino)pyrimidin-4-yl]amino]ethoxy]ethanol?
2-[2-[[5-hexyl-6-methyl-2-(octylamino)pyrimidin-4-yl]amino]ethoxy]ethanol has a molecular weight of 408.63 g/mol, XLogP of 5.10, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-hexyl-6-methyl-2-(octylamino)pyrimidin-4-yl]amino]ethoxy]ethanol is sourced from PubChem (CID 5276805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).