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

C15H28N4O3 — CID 68812055

IUPAC6-[heptyl(3-hydroxypropyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
SMILESCCCCCCCN(CCCO)c1nn(C)c(=O)n(C)c1=O
InChIInChI=1S/C15H28N4O3/c1-4-5-6-7-8-10-19(11-9-12-20)13-14(21)17(2)15(22)18(3)16-13/h20H,4-12H2,1-3H3
InChIKeyFORWGAWDBLTTMH-UHFFFAOYSA-N
MW312.41 g/mol
LogP0.64
Rot. Bonds10

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

6-[heptyl(3-hydroxypropyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione (PubChem CID 68812055) has the molecular formula C15H28N4O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 6-[heptyl(3-hydroxypropyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[heptyl(3-hydroxypropyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
PubChem CID68812055
Molecular FormulaC15H28N4O3
Molecular Weight312.41 g/mol
Exact Mass312.22
IUPAC Name6-[heptyl(3-hydroxypropyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
SMILESCCCCCCCN(CCCO)c1nn(C)c(=O)n(C)c1=O
InChIInChI=1S/C15H28N4O3/c1-4-5-6-7-8-10-19(11-9-12-20)13-14(21)17(2)15(22)18(3)16-13/h20H,4-12H2,1-3H3
InChIKeyFORWGAWDBLTTMH-UHFFFAOYSA-N
XLogP0.64
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[heptyl(3-hydroxypropyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione with MolForge

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Related Compounds

2-heptyl-6-[(3-hydroxy-propyl)-(4,4,4-trifluoro-butyl)-amino]-4-methyl-2H-[1,2,4]triazine-3,5-dione
CID 59298834
4-Heptyl-6-(3-hydroxypropylamino)-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione
CID 68811737
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
2-Heptyl-6-(2-hydroxyethylamino)-4-methyl-1,2,4-triazine-3,5-dione
CID 68811747
6-[Heptyl(4-hydroxybutyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 68812764
4-Heptyl-6-(3-hydroxypropylamino)-2-methyl-1,2,4-triazine-3,5-dione
CID 153704328
6-[Cyclopentyl(2-hydroxyethyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 54998769
6-[2-Hydroxyethyl(pentan-3-yl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 54998909
6-(4-Hydroxypiperidin-1-yl)-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 60658708
6-[3-Hydroxypropyl(propan-2-yl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 61145737
6-[2-Hydroxyethyl(propyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 61425424

Frequently Asked Questions

What is the IUPAC name of 6-[heptyl(3-hydroxypropyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[heptyl(3-hydroxypropyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione (CID 68812055) is 6-[heptyl(3-hydroxypropyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[heptyl(3-hydroxypropyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[heptyl(3-hydroxypropyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione is CCCCCCCN(CCCO)c1nn(C)c(=O)n(C)c1=O.
What is the InChIKey of 6-[heptyl(3-hydroxypropyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione?
The InChIKey is FORWGAWDBLTTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O3/c1-4-5-6-7-8-10-19(11-9-12-20)13-14(21)17(2)15(22)18(3)16-13/h20H,4-12H2,1-3H3.
What are the key properties of 6-[heptyl(3-hydroxypropyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione?
6-[heptyl(3-hydroxypropyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione has a molecular weight of 312.41 g/mol, XLogP of 0.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[heptyl(3-hydroxypropyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 68812055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).