4-propoxy-6-prop-2-ynoxy-1,3,5-triazin-2-amine

C9H12N4O2 — CID 80861566

IUPAC4-propoxy-6-prop-2-ynoxy-1,3,5-triazin-2-amine
SMILESC#CCOc1nc(N)nc(OCCC)n1
InChIInChI=1S/C9H12N4O2/c1-3-5-14-8-11-7(10)12-9(13-8)15-6-4-2/h1H,4-6H2,2H3,(H2,10,11,12,13)
InChIKeyVUCHCSJHNIMBEI-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.25
Rot. Bonds5

About 4-propoxy-6-prop-2-ynoxy-1,3,5-triazin-2-amine

4-propoxy-6-prop-2-ynoxy-1,3,5-triazin-2-amine (PubChem CID 80861566) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is 4-propoxy-6-prop-2-ynoxy-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-propoxy-6-prop-2-ynoxy-1,3,5-triazin-2-amine
PubChem CID80861566
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name4-propoxy-6-prop-2-ynoxy-1,3,5-triazin-2-amine
SMILESC#CCOc1nc(N)nc(OCCC)n1
InChIInChI=1S/C9H12N4O2/c1-3-5-14-8-11-7(10)12-9(13-8)15-6-4-2/h1H,4-6H2,2H3,(H2,10,11,12,13)
InChIKeyVUCHCSJHNIMBEI-UHFFFAOYSA-N
XLogP0.25
TPSA83.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-propoxy-6-prop-2-ynoxy-1,3,5-triazin-2-amine?
The IUPAC name of 4-propoxy-6-prop-2-ynoxy-1,3,5-triazin-2-amine (CID 80861566) is 4-propoxy-6-prop-2-ynoxy-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-propoxy-6-prop-2-ynoxy-1,3,5-triazin-2-amine?
The canonical SMILES for 4-propoxy-6-prop-2-ynoxy-1,3,5-triazin-2-amine is C#CCOc1nc(N)nc(OCCC)n1.
What is the InChIKey of 4-propoxy-6-prop-2-ynoxy-1,3,5-triazin-2-amine?
The InChIKey is VUCHCSJHNIMBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2/c1-3-5-14-8-11-7(10)12-9(13-8)15-6-4-2/h1H,4-6H2,2H3,(H2,10,11,12,13).
What are the key properties of 4-propoxy-6-prop-2-ynoxy-1,3,5-triazin-2-amine?
4-propoxy-6-prop-2-ynoxy-1,3,5-triazin-2-amine has a molecular weight of 208.22 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propoxy-6-prop-2-ynoxy-1,3,5-triazin-2-amine is sourced from PubChem (CID 80861566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).