5-hexyl-4-methyl-N-octyl-6-pyrrolidin-1-ylpyrimidin-2-amine

C23H42N4 — CID 5276774

IUPAC5-hexyl-4-methyl-N-octyl-6-pyrrolidin-1-ylpyrimidin-2-amine
SMILESCCCCCCCCNc1nc(C)c(CCCCCC)c(N2CCCC2)n1
InChIInChI=1S/C23H42N4/c1-4-6-8-10-11-13-17-24-23-25-20(3)21(16-12-9-7-5-2)22(26-23)27-18-14-15-19-27/h4-19H2,1-3H3,(H,24,25,26)
InChIKeyYZIFAYSPKHTIBT-UHFFFAOYSA-N
MW374.62 g/mol
LogP6.28
Rot. Bonds14

About 5-hexyl-4-methyl-N-octyl-6-pyrrolidin-1-ylpyrimidin-2-amine

5-hexyl-4-methyl-N-octyl-6-pyrrolidin-1-ylpyrimidin-2-amine (PubChem CID 5276774) has the molecular formula C23H42N4 and a molecular weight of 374.62 g/mol. Its IUPAC name is 5-hexyl-4-methyl-N-octyl-6-pyrrolidin-1-ylpyrimidin-2-amine.

Molecular Properties

Compound Name5-hexyl-4-methyl-N-octyl-6-pyrrolidin-1-ylpyrimidin-2-amine
PubChem CID5276774
Molecular FormulaC23H42N4
Molecular Weight374.62 g/mol
Exact Mass374.34
IUPAC Name5-hexyl-4-methyl-N-octyl-6-pyrrolidin-1-ylpyrimidin-2-amine
SMILESCCCCCCCCNc1nc(C)c(CCCCCC)c(N2CCCC2)n1
InChIInChI=1S/C23H42N4/c1-4-6-8-10-11-13-17-24-23-25-20(3)21(16-12-9-7-5-2)22(26-23)27-18-14-15-19-27/h4-19H2,1-3H3,(H,24,25,26)
InChIKeyYZIFAYSPKHTIBT-UHFFFAOYSA-N
XLogP6.28
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.62
LogP ≤ 56.28
H-Bond Donors ≤ 51
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 5-hexyl-4-methyl-N-octyl-6-pyrrolidin-1-ylpyrimidin-2-amine?
The IUPAC name of 5-hexyl-4-methyl-N-octyl-6-pyrrolidin-1-ylpyrimidin-2-amine (CID 5276774) is 5-hexyl-4-methyl-N-octyl-6-pyrrolidin-1-ylpyrimidin-2-amine.
What is the SMILES notation for 5-hexyl-4-methyl-N-octyl-6-pyrrolidin-1-ylpyrimidin-2-amine?
The canonical SMILES for 5-hexyl-4-methyl-N-octyl-6-pyrrolidin-1-ylpyrimidin-2-amine is CCCCCCCCNc1nc(C)c(CCCCCC)c(N2CCCC2)n1.
What is the InChIKey of 5-hexyl-4-methyl-N-octyl-6-pyrrolidin-1-ylpyrimidin-2-amine?
The InChIKey is YZIFAYSPKHTIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N4/c1-4-6-8-10-11-13-17-24-23-25-20(3)21(16-12-9-7-5-2)22(26-23)27-18-14-15-19-27/h4-19H2,1-3H3,(H,24,25,26).
What are the key properties of 5-hexyl-4-methyl-N-octyl-6-pyrrolidin-1-ylpyrimidin-2-amine?
5-hexyl-4-methyl-N-octyl-6-pyrrolidin-1-ylpyrimidin-2-amine has a molecular weight of 374.62 g/mol, XLogP of 6.28, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-4-methyl-N-octyl-6-pyrrolidin-1-ylpyrimidin-2-amine is sourced from PubChem (CID 5276774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).