2-heptyl-6-(3-hydroxypropylamino)-4-methyl-1,2,4-triazine-3,5-dione

C14H26N4O3 — CID 68811688

IUPAC2-heptyl-6-(3-hydroxypropylamino)-4-methyl-1,2,4-triazine-3,5-dione
SMILESCCCCCCCn1nc(NCCCO)c(=O)n(C)c1=O
InChIInChI=1S/C14H26N4O3/c1-3-4-5-6-7-10-18-14(21)17(2)13(20)12(16-18)15-9-8-11-19/h19H,3-11H2,1-2H3,(H,15,16)
InChIKeyNHKRQNUCRVRMEO-UHFFFAOYSA-N
MW298.39 g/mol
LogP0.71
Rot. Bonds10

About 2-heptyl-6-(3-hydroxypropylamino)-4-methyl-1,2,4-triazine-3,5-dione

2-heptyl-6-(3-hydroxypropylamino)-4-methyl-1,2,4-triazine-3,5-dione (PubChem CID 68811688) has the molecular formula C14H26N4O3 and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-heptyl-6-(3-hydroxypropylamino)-4-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-heptyl-6-(3-hydroxypropylamino)-4-methyl-1,2,4-triazine-3,5-dione
PubChem CID68811688
Molecular FormulaC14H26N4O3
Molecular Weight298.39 g/mol
Exact Mass298.20
IUPAC Name2-heptyl-6-(3-hydroxypropylamino)-4-methyl-1,2,4-triazine-3,5-dione
SMILESCCCCCCCn1nc(NCCCO)c(=O)n(C)c1=O
InChIInChI=1S/C14H26N4O3/c1-3-4-5-6-7-10-18-14(21)17(2)13(20)12(16-18)15-9-8-11-19/h19H,3-11H2,1-2H3,(H,15,16)
InChIKeyNHKRQNUCRVRMEO-UHFFFAOYSA-N
XLogP0.71
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-heptyl-6-(3-hydroxypropylamino)-4-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-heptyl-6-(3-hydroxypropylamino)-4-methyl-1,2,4-triazine-3,5-dione (CID 68811688) is 2-heptyl-6-(3-hydroxypropylamino)-4-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-heptyl-6-(3-hydroxypropylamino)-4-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-heptyl-6-(3-hydroxypropylamino)-4-methyl-1,2,4-triazine-3,5-dione is CCCCCCCn1nc(NCCCO)c(=O)n(C)c1=O.
What is the InChIKey of 2-heptyl-6-(3-hydroxypropylamino)-4-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is NHKRQNUCRVRMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O3/c1-3-4-5-6-7-10-18-14(21)17(2)13(20)12(16-18)15-9-8-11-19/h19H,3-11H2,1-2H3,(H,15,16).
What are the key properties of 2-heptyl-6-(3-hydroxypropylamino)-4-methyl-1,2,4-triazine-3,5-dione?
2-heptyl-6-(3-hydroxypropylamino)-4-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 298.39 g/mol, XLogP of 0.71, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-6-(3-hydroxypropylamino)-4-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 68811688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).