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

C16H30N4O3 — CID 68812764

IUPAC6-[heptyl(4-hydroxybutyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
SMILESCCCCCCCN(CCCCO)c1nn(C)c(=O)n(C)c1=O
InChIInChI=1S/C16H30N4O3/c1-4-5-6-7-8-11-20(12-9-10-13-21)14-15(22)18(2)16(23)19(3)17-14/h21H,4-13H2,1-3H3
InChIKeyVHKQBDFRNXMASE-UHFFFAOYSA-N
MW326.44 g/mol
LogP1.03
Rot. Bonds11

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

6-[heptyl(4-hydroxybutyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione (PubChem CID 68812764) has the molecular formula C16H30N4O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 6-[heptyl(4-hydroxybutyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[heptyl(4-hydroxybutyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
PubChem CID68812764
Molecular FormulaC16H30N4O3
Molecular Weight326.44 g/mol
Exact Mass326.23
IUPAC Name6-[heptyl(4-hydroxybutyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
SMILESCCCCCCCN(CCCCO)c1nn(C)c(=O)n(C)c1=O
InChIInChI=1S/C16H30N4O3/c1-4-5-6-7-8-11-20(12-9-10-13-21)14-15(22)18(2)16(23)19(3)17-14/h21H,4-13H2,1-3H3
InChIKeyVHKQBDFRNXMASE-UHFFFAOYSA-N
XLogP1.03
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[heptyl(4-hydroxybutyl)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-(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
6-[Heptyl(3-hydroxypropyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 68812055
4-Heptyl-6-(3-hydroxypropylamino)-2-methyl-1,2,4-triazine-3,5-dione
CID 153704328
6-(4-Hydroxypiperidin-1-yl)-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 60658708
6-(3-Hydroxypiperidin-1-yl)-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 60658800
6-[4-(Hydroxymethyl)piperidin-1-yl]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 60964628
6-[Butyl(2-hydroxyethyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 61448486
6-[Cyclohexyl(2-hydroxyethyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 61583708
6-[2-(3-Hydroxypropyl)pyrrolidin-1-yl]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 62468132
6-[(3-Hydroxycyclobutyl)methyl-methylamino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 65994993

Frequently Asked Questions

What is the IUPAC name of 6-[heptyl(4-hydroxybutyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[heptyl(4-hydroxybutyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione (CID 68812764) is 6-[heptyl(4-hydroxybutyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[heptyl(4-hydroxybutyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[heptyl(4-hydroxybutyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione is CCCCCCCN(CCCCO)c1nn(C)c(=O)n(C)c1=O.
What is the InChIKey of 6-[heptyl(4-hydroxybutyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione?
The InChIKey is VHKQBDFRNXMASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O3/c1-4-5-6-7-8-11-20(12-9-10-13-21)14-15(22)18(2)16(23)19(3)17-14/h21H,4-13H2,1-3H3.
What are the key properties of 6-[heptyl(4-hydroxybutyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione?
6-[heptyl(4-hydroxybutyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione has a molecular weight of 326.44 g/mol, XLogP of 1.03, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[heptyl(4-hydroxybutyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 68812764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).