4-N-butylpyrimidine-2,4,6-triamine

C8H15N5 — CID 80785316

IUPAC4-N-butylpyrimidine-2,4,6-triamine
SMILESCCCCNc1cc(N)nc(N)n1
InChIInChI=1S/C8H15N5/c1-2-3-4-11-7-5-6(9)12-8(10)13-7/h5H,2-4H2,1H3,(H5,9,10,11,12,13)
InChIKeyWNLAMKWLHKXPCT-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.85
Rot. Bonds4

About 4-N-butylpyrimidine-2,4,6-triamine

4-N-butylpyrimidine-2,4,6-triamine (PubChem CID 80785316) has the molecular formula C8H15N5 and a molecular weight of 181.24 g/mol. Its IUPAC name is 4-N-butylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-butylpyrimidine-2,4,6-triamine
PubChem CID80785316
Molecular FormulaC8H15N5
Molecular Weight181.24 g/mol
Exact Mass181.13
IUPAC Name4-N-butylpyrimidine-2,4,6-triamine
SMILESCCCCNc1cc(N)nc(N)n1
InChIInChI=1S/C8H15N5/c1-2-3-4-11-7-5-6(9)12-8(10)13-7/h5H,2-4H2,1H3,(H5,9,10,11,12,13)
InChIKeyWNLAMKWLHKXPCT-UHFFFAOYSA-N
XLogP0.85
TPSA89.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.85
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 4-N-butylpyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-butylpyrimidine-2,4,6-triamine (CID 80785316) is 4-N-butylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-butylpyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-butylpyrimidine-2,4,6-triamine is CCCCNc1cc(N)nc(N)n1.
What is the InChIKey of 4-N-butylpyrimidine-2,4,6-triamine?
The InChIKey is WNLAMKWLHKXPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5/c1-2-3-4-11-7-5-6(9)12-8(10)13-7/h5H,2-4H2,1H3,(H5,9,10,11,12,13).
What are the key properties of 4-N-butylpyrimidine-2,4,6-triamine?
4-N-butylpyrimidine-2,4,6-triamine has a molecular weight of 181.24 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 80785316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).