1-heptyl-3-(2-methylbutan-2-yl)-1,3,5-triazinane-2,4,6-trione

C15H27N3O3 — CID 138657795

IUPAC1-heptyl-3-(2-methylbutan-2-yl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCCCCCn1c(=O)[nH]c(=O)n(C(C)(C)CC)c1=O
InChIInChI=1S/C15H27N3O3/c1-5-7-8-9-10-11-17-12(19)16-13(20)18(14(17)21)15(3,4)6-2/h5-11H2,1-4H3,(H,16,19,20)
InChIKeyVXYLPCXZVRVKJH-UHFFFAOYSA-N
MW297.40 g/mol
LogP1.81
Rot. Bonds8

About 1-heptyl-3-(2-methylbutan-2-yl)-1,3,5-triazinane-2,4,6-trione

1-heptyl-3-(2-methylbutan-2-yl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 138657795) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-heptyl-3-(2-methylbutan-2-yl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-heptyl-3-(2-methylbutan-2-yl)-1,3,5-triazinane-2,4,6-trione
PubChem CID138657795
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name1-heptyl-3-(2-methylbutan-2-yl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCCCCCn1c(=O)[nH]c(=O)n(C(C)(C)CC)c1=O
InChIInChI=1S/C15H27N3O3/c1-5-7-8-9-10-11-17-12(19)16-13(20)18(14(17)21)15(3,4)6-2/h5-11H2,1-4H3,(H,16,19,20)
InChIKeyVXYLPCXZVRVKJH-UHFFFAOYSA-N
XLogP1.81
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-1,3,5-triazinane-2,4,6-trione;isocyanic acid
CID 172765496
methane;molecular iodine;1,3,5-triheptyl-1,3,5-triazinane-2,4,6-trione
CID 161402210
1,3-dihexyl-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 140791594
6-hydroxy-5-methyl-1-octylpyrimidine-2,4-dione
CID 112601536
6-amino-1-tetradecylpyrimidine-2,4-dione
CID 22924826
1-ethyl-3,5-diheptyl-1,3,5-triazinane-2,4,6-trione;methane
CID 160918747
1-decyl-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 115948792
6-chloro-3-hexyl-5-propyl-1H-pyrimidine-2,4-dione
CID 113404730
3-(2-methylbutan-2-yl)-1H-benzimidazol-2-one
CID 129212514
acetic acid;3-pentyl-1H-quinazoline-2,4-dione
CID 67872693
6-amino-1-hexyl-5-nitrosopyrimidine-2,4-dione
CID 10331856
5-amino-2-oxo-3-pentyl-1H-imidazole-4-carboxylic acid
CID 82470977

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-3-(2-methylbutan-2-yl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-heptyl-3-(2-methylbutan-2-yl)-1,3,5-triazinane-2,4,6-trione (CID 138657795) is 1-heptyl-3-(2-methylbutan-2-yl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-heptyl-3-(2-methylbutan-2-yl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-heptyl-3-(2-methylbutan-2-yl)-1,3,5-triazinane-2,4,6-trione is CCCCCCCn1c(=O)[nH]c(=O)n(C(C)(C)CC)c1=O.
What is the InChIKey of 1-heptyl-3-(2-methylbutan-2-yl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is VXYLPCXZVRVKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-5-7-8-9-10-11-17-12(19)16-13(20)18(14(17)21)15(3,4)6-2/h5-11H2,1-4H3,(H,16,19,20).
What are the key properties of 1-heptyl-3-(2-methylbutan-2-yl)-1,3,5-triazinane-2,4,6-trione?
1-heptyl-3-(2-methylbutan-2-yl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 297.40 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-3-(2-methylbutan-2-yl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 138657795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).