4-N-(4-aminobutyl)pyrimidine-2,4,6-triamine

C8H16N6 — CID 54487404

IUPAC4-N-(4-aminobutyl)pyrimidine-2,4,6-triamine
SMILESNCCCCNc1cc(N)nc(N)n1
InChIInChI=1S/C8H16N6/c9-3-1-2-4-12-7-5-6(10)13-8(11)14-7/h5H,1-4,9H2,(H5,10,11,12,13,14)
InChIKeyXTHDMVSUHYUOOP-UHFFFAOYSA-N
MW196.26 g/mol
LogP-0.21
Rot. Bonds5

About 4-N-(4-aminobutyl)pyrimidine-2,4,6-triamine

4-N-(4-aminobutyl)pyrimidine-2,4,6-triamine (PubChem CID 54487404) has the molecular formula C8H16N6 and a molecular weight of 196.26 g/mol. Its IUPAC name is 4-N-(4-aminobutyl)pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(4-aminobutyl)pyrimidine-2,4,6-triamine
PubChem CID54487404
Molecular FormulaC8H16N6
Molecular Weight196.26 g/mol
Exact Mass196.14
IUPAC Name4-N-(4-aminobutyl)pyrimidine-2,4,6-triamine
SMILESNCCCCNc1cc(N)nc(N)n1
InChIInChI=1S/C8H16N6/c9-3-1-2-4-12-7-5-6(10)13-8(11)14-7/h5H,1-4,9H2,(H5,10,11,12,13,14)
InChIKeyXTHDMVSUHYUOOP-UHFFFAOYSA-N
XLogP-0.21
TPSA115.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.26
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
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 4-N-(4-aminobutyl)pyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(4-aminobutyl)pyrimidine-2,4,6-triamine (CID 54487404) is 4-N-(4-aminobutyl)pyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(4-aminobutyl)pyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(4-aminobutyl)pyrimidine-2,4,6-triamine is NCCCCNc1cc(N)nc(N)n1.
What is the InChIKey of 4-N-(4-aminobutyl)pyrimidine-2,4,6-triamine?
The InChIKey is XTHDMVSUHYUOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N6/c9-3-1-2-4-12-7-5-6(10)13-8(11)14-7/h5H,1-4,9H2,(H5,10,11,12,13,14).
What are the key properties of 4-N-(4-aminobutyl)pyrimidine-2,4,6-triamine?
4-N-(4-aminobutyl)pyrimidine-2,4,6-triamine has a molecular weight of 196.26 g/mol, XLogP of -0.21, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-aminobutyl)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 54487404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).