6-hydroxy-1-propyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4-dione

C12H15N3O3 — CID 146326230

IUPAC6-hydroxy-1-propyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4-dione
SMILESC#CCN1C(=O)N(CC#C)C(O)N(CCC)C1=O
InChIInChI=1S/C12H15N3O3/c1-4-7-13-10(16)14(8-5-2)12(18)15(9-6-3)11(13)17/h1-2,11,17H,6-9H2,3H3
InChIKeyHHUFOXJUMSFAIU-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.10
Rot. Bonds4

About 6-hydroxy-1-propyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4-dione

6-hydroxy-1-propyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4-dione (PubChem CID 146326230) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 6-hydroxy-1-propyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-1-propyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4-dione
PubChem CID146326230
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name6-hydroxy-1-propyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4-dione
SMILESC#CCN1C(=O)N(CC#C)C(O)N(CCC)C1=O
InChIInChI=1S/C12H15N3O3/c1-4-7-13-10(16)14(8-5-2)12(18)15(9-6-3)11(13)17/h1-2,11,17H,6-9H2,3H3
InChIKeyHHUFOXJUMSFAIU-UHFFFAOYSA-N
XLogP0.10
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-hydroxy-1-propyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-propyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4-dione?
The IUPAC name of 6-hydroxy-1-propyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4-dione (CID 146326230) is 6-hydroxy-1-propyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 6-hydroxy-1-propyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 6-hydroxy-1-propyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4-dione is C#CCN1C(=O)N(CC#C)C(O)N(CCC)C1=O.
What is the InChIKey of 6-hydroxy-1-propyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4-dione?
The InChIKey is HHUFOXJUMSFAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-4-7-13-10(16)14(8-5-2)12(18)15(9-6-3)11(13)17/h1-2,11,17H,6-9H2,3H3.
What are the key properties of 6-hydroxy-1-propyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4-dione?
6-hydroxy-1-propyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4-dione has a molecular weight of 249.27 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-propyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 146326230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).