1-but-2-ynyl-5-methyl-1,3-diazinane-2,4,6-trione

C9H10N2O3 — CID 130167440

IUPAC1-but-2-ynyl-5-methyl-1,3-diazinane-2,4,6-trione
SMILESCC#CCN1C(=O)NC(=O)C(C)C1=O
InChIInChI=1S/C9H10N2O3/c1-3-4-5-11-8(13)6(2)7(12)10-9(11)14/h6H,5H2,1-2H3,(H,10,12,14)
InChIKeyFCIZMUXAXUKUAJ-UHFFFAOYSA-N
MW194.19 g/mol
LogP-0.28
Rot. Bonds1

About 1-but-2-ynyl-5-methyl-1,3-diazinane-2,4,6-trione

1-but-2-ynyl-5-methyl-1,3-diazinane-2,4,6-trione (PubChem CID 130167440) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is 1-but-2-ynyl-5-methyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-but-2-ynyl-5-methyl-1,3-diazinane-2,4,6-trione
PubChem CID130167440
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name1-but-2-ynyl-5-methyl-1,3-diazinane-2,4,6-trione
SMILESCC#CCN1C(=O)NC(=O)C(C)C1=O
InChIInChI=1S/C9H10N2O3/c1-3-4-5-11-8(13)6(2)7(12)10-9(11)14/h6H,5H2,1-2H3,(H,10,12,14)
InChIKeyFCIZMUXAXUKUAJ-UHFFFAOYSA-N
XLogP-0.28
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-but-2-ynyl-5-methyl-1,3-diazinane-2,4,6-trione with MolForge

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

Launch Full Analysis

Related Compounds

5-methyl-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 67961738
2-[2-(5-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)ethoxy]acetamide
CID 106236677
(6S,7R)-4-[6-[(3S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]hexa-2,4-diynyl]-9-[6-[9-[6-[(6S,7R)-9-[6-[(3S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]hexa-2,4-diynyl]-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]hexa-2,4-diynyl]-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]hexa-2,4-diynyl]-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 135030824
4-but-2-ynyl-5-methyl-1,3-thiazolidin-2-one
CID 68774091
5-[4-(2-but-2-ynyltetrazol-5-yl)phenyl]imidazolidine-2,4-dione
CID 156902165
5-(2-methylsulfanylethyl)-3-pent-3-ynylimidazolidine-2,4-dione
CID 86793057
1,3-diethyl-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 59065440
1-ethyl-5-methylimidazolidine-2,4-dione
CID 19007953
2-pent-3-ynyliminoimidazolidine-4,5-dione
CID 136966518
2-pent-3-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 104743765
3-pent-3-ynyl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102690304
3-but-2-ynyl-1-ethylpyrimidine-2,4-dione
CID 63811709

Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynyl-5-methyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-but-2-ynyl-5-methyl-1,3-diazinane-2,4,6-trione (CID 130167440) is 1-but-2-ynyl-5-methyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-but-2-ynyl-5-methyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-but-2-ynyl-5-methyl-1,3-diazinane-2,4,6-trione is CC#CCN1C(=O)NC(=O)C(C)C1=O.
What is the InChIKey of 1-but-2-ynyl-5-methyl-1,3-diazinane-2,4,6-trione?
The InChIKey is FCIZMUXAXUKUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c1-3-4-5-11-8(13)6(2)7(12)10-9(11)14/h6H,5H2,1-2H3,(H,10,12,14).
What are the key properties of 1-but-2-ynyl-5-methyl-1,3-diazinane-2,4,6-trione?
1-but-2-ynyl-5-methyl-1,3-diazinane-2,4,6-trione has a molecular weight of 194.19 g/mol, XLogP of -0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynyl-5-methyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 130167440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).