5-hex-3-yn-2-yl-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

C14H18N2O3 — CID 9034

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IUPAC5-hex-3-yn-2-yl-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O
InChIInChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)
InChIKeyNZXKDOXHBHYTKP-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.31
Rot. Bonds3

About 5-hex-3-yn-2-yl-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

5-hex-3-yn-2-yl-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 9034) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-hex-3-yn-2-yl-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-hex-3-yn-2-yl-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID9034
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name5-hex-3-yn-2-yl-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O
InChIInChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)
InChIKeyNZXKDOXHBHYTKP-UHFFFAOYSA-N
XLogP1.31
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 8275
Aprobarbital
CID 6464
Pronarcon
CID 18735
1,3-Dimethyl-5,5-di-2-propen-1-yl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 12880
5-Allyl-5-isopropyl-1-methylbarbituric acid
CID 95636
Barbituric acid, 5-ethyl-5-isopropenyl-1-methyl-
CID 48772
Thiohexital
CID 3032537
Barbituric acid, 5-ethyl-5-(1-methyl-2-butenyl)-
CID 5352733
5-(Butan-2-yl)-1,3-dimethyl-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione
CID 606974
Barbituric acid, 5-allyl-5-(1-methyl-2-pentynyl)-2-thio-, (S)-(+)-
CID 3033669
Barbituric acid, 5-allyl-1-methyl-5-(1-methylbutyl)-
CID 43044
1-Methyl-5,5-di-2-propen-1-yl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 13074

Frequently Asked Questions

What is the IUPAC name of 5-hex-3-yn-2-yl-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-hex-3-yn-2-yl-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 9034) is 5-hex-3-yn-2-yl-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-hex-3-yn-2-yl-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-hex-3-yn-2-yl-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O.
What is the InChIKey of 5-hex-3-yn-2-yl-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is NZXKDOXHBHYTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19).
What are the key properties of 5-hex-3-yn-2-yl-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
5-hex-3-yn-2-yl-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 262.31 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hex-3-yn-2-yl-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 9034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).