6-[(5-hydroxy-4-methylpentyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione

C11H20N4O3 — CID 103858490

IUPAC6-[(5-hydroxy-4-methylpentyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
SMILESCC(CO)CCCNc1nn(C)c(=O)n(C)c1=O
InChIInChI=1S/C11H20N4O3/c1-8(7-16)5-4-6-12-9-10(17)14(2)11(18)15(3)13-9/h8,16H,4-7H2,1-3H3,(H,12,13)
InChIKeyLWSUUZBORKTZEH-UHFFFAOYSA-N
MW256.31 g/mol
LogP-0.70
Rot. Bonds6

About 6-[(5-hydroxy-4-methylpentyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione

6-[(5-hydroxy-4-methylpentyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione (PubChem CID 103858490) has the molecular formula C11H20N4O3 and a molecular weight of 256.31 g/mol. Its IUPAC name is 6-[(5-hydroxy-4-methylpentyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[(5-hydroxy-4-methylpentyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
PubChem CID103858490
Molecular FormulaC11H20N4O3
Molecular Weight256.31 g/mol
Exact Mass256.15
IUPAC Name6-[(5-hydroxy-4-methylpentyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
SMILESCC(CO)CCCNc1nn(C)c(=O)n(C)c1=O
InChIInChI=1S/C11H20N4O3/c1-8(7-16)5-4-6-12-9-10(17)14(2)11(18)15(3)13-9/h8,16H,4-7H2,1-3H3,(H,12,13)
InChIKeyLWSUUZBORKTZEH-UHFFFAOYSA-N
XLogP-0.70
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 5-0.70
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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Related Compounds

4-Heptyl-6-(4-hydroxybutylamino)-2-methyl-1,2,4-triazine-3,5-dione
CID 68809959
2-Heptyl-6-(3-hydroxypropylamino)-4-methyl-1,2,4-triazine-3,5-dione
CID 68811688
4-Heptyl-6-(3-hydroxypropylamino)-2-methyl-1,2,4-triazine-3,5-dione
CID 153704328
2,4-Dimethyl-6-(oxan-3-ylmethylamino)-1,2,4-triazine-3,5-dione
CID 54905753
6-[3-(Hydroxymethyl)piperidin-1-yl]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 60658769
6-[(1-Hydroxy-4-methylpentan-2-yl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 61246006
6-[(3-Hydroxy-2-methylpropyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 61362420
6-[(2-Cyclopropyl-2-hydroxyethyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 63239548
6-[(2-Hydroxycyclohexyl)methylamino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 64912092
6-[(2-Hydroxycyclopentyl)methylamino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 65838595
6-[[2-(Hydroxymethyl)cyclohexyl]methylamino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 65903387
6-[[2-(Hydroxymethyl)cyclopentyl]methylamino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 65925476

Frequently Asked Questions

What is the IUPAC name of 6-[(5-hydroxy-4-methylpentyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[(5-hydroxy-4-methylpentyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione (CID 103858490) is 6-[(5-hydroxy-4-methylpentyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[(5-hydroxy-4-methylpentyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[(5-hydroxy-4-methylpentyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione is CC(CO)CCCNc1nn(C)c(=O)n(C)c1=O.
What is the InChIKey of 6-[(5-hydroxy-4-methylpentyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione?
The InChIKey is LWSUUZBORKTZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3/c1-8(7-16)5-4-6-12-9-10(17)14(2)11(18)15(3)13-9/h8,16H,4-7H2,1-3H3,(H,12,13).
What are the key properties of 6-[(5-hydroxy-4-methylpentyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione?
6-[(5-hydroxy-4-methylpentyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione has a molecular weight of 256.31 g/mol, XLogP of -0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-hydroxy-4-methylpentyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 103858490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).