5-octylpyrimidine-2,4,6-triamine

C12H23N5 — CID 3023445

IUPAC5-octylpyrimidine-2,4,6-triamine
SMILESCCCCCCCCc1c(N)nc(N)nc1N
InChIInChI=1S/C12H23N5/c1-2-3-4-5-6-7-8-9-10(13)16-12(15)17-11(9)14/h2-8H2,1H3,(H6,13,14,15,16,17)
InChIKeyHZGBHPCFGGQKLH-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.13
Rot. Bonds7

About 5-octylpyrimidine-2,4,6-triamine

5-octylpyrimidine-2,4,6-triamine (PubChem CID 3023445) has the molecular formula C12H23N5 and a molecular weight of 237.35 g/mol. Its IUPAC name is 5-octylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name5-octylpyrimidine-2,4,6-triamine
PubChem CID3023445
Molecular FormulaC12H23N5
Molecular Weight237.35 g/mol
Exact Mass237.20
IUPAC Name5-octylpyrimidine-2,4,6-triamine
SMILESCCCCCCCCc1c(N)nc(N)nc1N
InChIInChI=1S/C12H23N5/c1-2-3-4-5-6-7-8-9-10(13)16-12(15)17-11(9)14/h2-8H2,1H3,(H6,13,14,15,16,17)
InChIKeyHZGBHPCFGGQKLH-UHFFFAOYSA-N
XLogP2.13
TPSA103.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.13
H-Bond Donors ≤ 53
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 5-octylpyrimidine-2,4,6-triamine?
The IUPAC name of 5-octylpyrimidine-2,4,6-triamine (CID 3023445) is 5-octylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 5-octylpyrimidine-2,4,6-triamine?
The canonical SMILES for 5-octylpyrimidine-2,4,6-triamine is CCCCCCCCc1c(N)nc(N)nc1N.
What is the InChIKey of 5-octylpyrimidine-2,4,6-triamine?
The InChIKey is HZGBHPCFGGQKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5/c1-2-3-4-5-6-7-8-9-10(13)16-12(15)17-11(9)14/h2-8H2,1H3,(H6,13,14,15,16,17).
What are the key properties of 5-octylpyrimidine-2,4,6-triamine?
5-octylpyrimidine-2,4,6-triamine has a molecular weight of 237.35 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 3023445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).