4-heptoxy-6-pyrazol-1-yl-1,3,5-triazin-2-amine

C13H20N6O — CID 80862326

IUPAC4-heptoxy-6-pyrazol-1-yl-1,3,5-triazin-2-amine
SMILESCCCCCCCOc1nc(N)nc(-n2cccn2)n1
InChIInChI=1S/C13H20N6O/c1-2-3-4-5-6-10-20-13-17-11(14)16-12(18-13)19-9-7-8-15-19/h7-9H,2-6,10H2,1H3,(H2,14,16,17,18)
InChIKeyMUPJIIORGOCZKY-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.99
Rot. Bonds8

About 4-heptoxy-6-pyrazol-1-yl-1,3,5-triazin-2-amine

4-heptoxy-6-pyrazol-1-yl-1,3,5-triazin-2-amine (PubChem CID 80862326) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-heptoxy-6-pyrazol-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-heptoxy-6-pyrazol-1-yl-1,3,5-triazin-2-amine
PubChem CID80862326
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Name4-heptoxy-6-pyrazol-1-yl-1,3,5-triazin-2-amine
SMILESCCCCCCCOc1nc(N)nc(-n2cccn2)n1
InChIInChI=1S/C13H20N6O/c1-2-3-4-5-6-10-20-13-17-11(14)16-12(18-13)19-9-7-8-15-19/h7-9H,2-6,10H2,1H3,(H2,14,16,17,18)
InChIKeyMUPJIIORGOCZKY-UHFFFAOYSA-N
XLogP1.99
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(2-butoxyethoxy)-6-pyrazol-1-yl-1,3,5-triazin-2-amine
CID 80861779
4-(3-methoxypropoxy)-6-pyrazol-1-yl-1,3,5-triazin-2-amine
CID 80865388
4-butoxy-N-ethyl-6-pyrazol-1-yl-1,3,5-triazin-2-amine
CID 80865516
4-hexoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 80862100
N-methyl-4-propoxy-6-pyrazol-1-yl-1,3,5-triazin-2-amine
CID 80853036
4-chloro-6-hexoxy-1,3,5-triazin-2-amine
CID 80861147
4-(4-methylpentan-2-yloxy)-6-pyrazol-1-yl-1,3,5-triazin-2-amine
CID 80860065
4-propoxy-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80853858
2-N,2-N-dimethyl-6-octoxy-1,3,5-triazine-2,4-diamine
CID 80861351
4-(4-bromopyrazol-1-yl)-6-propoxy-1,3,5-triazin-2-amine
CID 80853086
1-(4-hexoxyphenyl)pyrazole
CID 67650161
N-ethyl-4-(2-propoxyethoxy)-6-pyrazol-1-yl-1,3,5-triazin-2-amine
CID 80879870

Frequently Asked Questions

What is the IUPAC name of 4-heptoxy-6-pyrazol-1-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-heptoxy-6-pyrazol-1-yl-1,3,5-triazin-2-amine (CID 80862326) is 4-heptoxy-6-pyrazol-1-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-heptoxy-6-pyrazol-1-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-heptoxy-6-pyrazol-1-yl-1,3,5-triazin-2-amine is CCCCCCCOc1nc(N)nc(-n2cccn2)n1.
What is the InChIKey of 4-heptoxy-6-pyrazol-1-yl-1,3,5-triazin-2-amine?
The InChIKey is MUPJIIORGOCZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O/c1-2-3-4-5-6-10-20-13-17-11(14)16-12(18-13)19-9-7-8-15-19/h7-9H,2-6,10H2,1H3,(H2,14,16,17,18).
What are the key properties of 4-heptoxy-6-pyrazol-1-yl-1,3,5-triazin-2-amine?
4-heptoxy-6-pyrazol-1-yl-1,3,5-triazin-2-amine has a molecular weight of 276.34 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxy-6-pyrazol-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 80862326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).