1-[(4,6-diamino-1,3,5-triazin-2-yl)-methylamino]butan-1-ol

C8H16N6O — CID 18172234

IUPAC1-[(4,6-diamino-1,3,5-triazin-2-yl)-methylamino]butan-1-ol
SMILESCCCC(O)N(C)c1nc(N)nc(N)n1
InChIInChI=1S/C8H16N6O/c1-3-4-5(15)14(2)8-12-6(9)11-7(10)13-8/h5,15H,3-4H2,1-2H3,(H4,9,10,11,12,13)
InChIKeyOEGCQNXOOLMUNY-UHFFFAOYSA-N
MW212.26 g/mol
LogP-0.41
Rot. Bonds4

About 1-[(4,6-diamino-1,3,5-triazin-2-yl)-methylamino]butan-1-ol

1-[(4,6-diamino-1,3,5-triazin-2-yl)-methylamino]butan-1-ol (PubChem CID 18172234) has the molecular formula C8H16N6O and a molecular weight of 212.26 g/mol. Its IUPAC name is 1-[(4,6-diamino-1,3,5-triazin-2-yl)-methylamino]butan-1-ol.

Molecular Properties

Compound Name1-[(4,6-diamino-1,3,5-triazin-2-yl)-methylamino]butan-1-ol
PubChem CID18172234
Molecular FormulaC8H16N6O
Molecular Weight212.26 g/mol
Exact Mass212.14
IUPAC Name1-[(4,6-diamino-1,3,5-triazin-2-yl)-methylamino]butan-1-ol
SMILESCCCC(O)N(C)c1nc(N)nc(N)n1
InChIInChI=1S/C8H16N6O/c1-3-4-5(15)14(2)8-12-6(9)11-7(10)13-8/h5,15H,3-4H2,1-2H3,(H4,9,10,11,12,13)
InChIKeyOEGCQNXOOLMUNY-UHFFFAOYSA-N
XLogP-0.41
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,6-diamino-1,3,5-triazin-2-yl)-methylamino]butan-1-ol?
The IUPAC name of 1-[(4,6-diamino-1,3,5-triazin-2-yl)-methylamino]butan-1-ol (CID 18172234) is 1-[(4,6-diamino-1,3,5-triazin-2-yl)-methylamino]butan-1-ol.
What is the SMILES notation for 1-[(4,6-diamino-1,3,5-triazin-2-yl)-methylamino]butan-1-ol?
The canonical SMILES for 1-[(4,6-diamino-1,3,5-triazin-2-yl)-methylamino]butan-1-ol is CCCC(O)N(C)c1nc(N)nc(N)n1.
What is the InChIKey of 1-[(4,6-diamino-1,3,5-triazin-2-yl)-methylamino]butan-1-ol?
The InChIKey is OEGCQNXOOLMUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N6O/c1-3-4-5(15)14(2)8-12-6(9)11-7(10)13-8/h5,15H,3-4H2,1-2H3,(H4,9,10,11,12,13).
What are the key properties of 1-[(4,6-diamino-1,3,5-triazin-2-yl)-methylamino]butan-1-ol?
1-[(4,6-diamino-1,3,5-triazin-2-yl)-methylamino]butan-1-ol has a molecular weight of 212.26 g/mol, XLogP of -0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,6-diamino-1,3,5-triazin-2-yl)-methylamino]butan-1-ol is sourced from PubChem (CID 18172234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).