octanoic acid;6-pyridin-2-yl-1,3,5-triazine-2,4-diamine

C16H24N6O2 — CID 139036969

IUPACoctanoic acid;6-pyridin-2-yl-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCC(=O)O.Nc1nc(N)nc(-c2ccccn2)n1
InChIInChI=1S/C8H8N6.C8H16O2/c9-7-12-6(13-8(10)14-7)5-3-1-2-4-11-5;1-2-3-4-5-6-7-8(9)10/h1-4H,(H4,9,10,12,13,14);2-7H2,1H3,(H,9,10)
InChIKeyWLSZXWYLUULVHE-UHFFFAOYSA-N
MW332.41 g/mol
LogP2.53
Rot. Bonds7

About octanoic acid;6-pyridin-2-yl-1,3,5-triazine-2,4-diamine

octanoic acid;6-pyridin-2-yl-1,3,5-triazine-2,4-diamine (PubChem CID 139036969) has the molecular formula C16H24N6O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is octanoic acid;6-pyridin-2-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Nameoctanoic acid;6-pyridin-2-yl-1,3,5-triazine-2,4-diamine
PubChem CID139036969
Molecular FormulaC16H24N6O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Nameoctanoic acid;6-pyridin-2-yl-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCC(=O)O.Nc1nc(N)nc(-c2ccccn2)n1
InChIInChI=1S/C8H8N6.C8H16O2/c9-7-12-6(13-8(10)14-7)5-3-1-2-4-11-5;1-2-3-4-5-6-7-8(9)10/h1-4H,(H4,9,10,12,13,14);2-7H2,1H3,(H,9,10)
InChIKeyWLSZXWYLUULVHE-UHFFFAOYSA-N
XLogP2.53
TPSA140.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 139195998
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CID 87141410
cobalt;octanoic acid;1,2-xylene
CID 175075701
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CID 21125852

Frequently Asked Questions

What is the IUPAC name of octanoic acid;6-pyridin-2-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of octanoic acid;6-pyridin-2-yl-1,3,5-triazine-2,4-diamine (CID 139036969) is octanoic acid;6-pyridin-2-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for octanoic acid;6-pyridin-2-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for octanoic acid;6-pyridin-2-yl-1,3,5-triazine-2,4-diamine is CCCCCCCC(=O)O.Nc1nc(N)nc(-c2ccccn2)n1.
What is the InChIKey of octanoic acid;6-pyridin-2-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is WLSZXWYLUULVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N6.C8H16O2/c9-7-12-6(13-8(10)14-7)5-3-1-2-4-11-5;1-2-3-4-5-6-7-8(9)10/h1-4H,(H4,9,10,12,13,14);2-7H2,1H3,(H,9,10).
What are the key properties of octanoic acid;6-pyridin-2-yl-1,3,5-triazine-2,4-diamine?
octanoic acid;6-pyridin-2-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 332.41 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for octanoic acid;6-pyridin-2-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 139036969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).