5-[(octylamino)methyl]-N-propan-2-ylpyrimidin-2-amine

C16H30N4 — CID 102536334

IUPAC5-[(octylamino)methyl]-N-propan-2-ylpyrimidin-2-amine
SMILESCCCCCCCCNCc1cnc(NC(C)C)nc1
InChIInChI=1S/C16H30N4/c1-4-5-6-7-8-9-10-17-11-15-12-18-16(19-13-15)20-14(2)3/h12-14,17H,4-11H2,1-3H3,(H,18,19,20)
InChIKeyYAJRPLFQQCKJID-UHFFFAOYSA-N
MW278.44 g/mol
LogP3.75
Rot. Bonds11

About 5-[(octylamino)methyl]-N-propan-2-ylpyrimidin-2-amine

5-[(octylamino)methyl]-N-propan-2-ylpyrimidin-2-amine (PubChem CID 102536334) has the molecular formula C16H30N4 and a molecular weight of 278.44 g/mol. Its IUPAC name is 5-[(octylamino)methyl]-N-propan-2-ylpyrimidin-2-amine.

Molecular Properties

Compound Name5-[(octylamino)methyl]-N-propan-2-ylpyrimidin-2-amine
PubChem CID102536334
Molecular FormulaC16H30N4
Molecular Weight278.44 g/mol
Exact Mass278.25
IUPAC Name5-[(octylamino)methyl]-N-propan-2-ylpyrimidin-2-amine
SMILESCCCCCCCCNCc1cnc(NC(C)C)nc1
InChIInChI=1S/C16H30N4/c1-4-5-6-7-8-9-10-17-11-15-12-18-16(19-13-15)20-14(2)3/h12-14,17H,4-11H2,1-3H3,(H,18,19,20)
InChIKeyYAJRPLFQQCKJID-UHFFFAOYSA-N
XLogP3.75
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.75
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 5-[(octylamino)methyl]-N-propan-2-ylpyrimidin-2-amine?
The IUPAC name of 5-[(octylamino)methyl]-N-propan-2-ylpyrimidin-2-amine (CID 102536334) is 5-[(octylamino)methyl]-N-propan-2-ylpyrimidin-2-amine.
What is the SMILES notation for 5-[(octylamino)methyl]-N-propan-2-ylpyrimidin-2-amine?
The canonical SMILES for 5-[(octylamino)methyl]-N-propan-2-ylpyrimidin-2-amine is CCCCCCCCNCc1cnc(NC(C)C)nc1.
What is the InChIKey of 5-[(octylamino)methyl]-N-propan-2-ylpyrimidin-2-amine?
The InChIKey is YAJRPLFQQCKJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4/c1-4-5-6-7-8-9-10-17-11-15-12-18-16(19-13-15)20-14(2)3/h12-14,17H,4-11H2,1-3H3,(H,18,19,20).
What are the key properties of 5-[(octylamino)methyl]-N-propan-2-ylpyrimidin-2-amine?
5-[(octylamino)methyl]-N-propan-2-ylpyrimidin-2-amine has a molecular weight of 278.44 g/mol, XLogP of 3.75, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(octylamino)methyl]-N-propan-2-ylpyrimidin-2-amine is sourced from PubChem (CID 102536334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).