1,3-diazinane-2,4,6-trione;[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate

C21H22N4O9 — CID 67912387

IUPAC1,3-diazinane-2,4,6-trione;[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
SMILESCc1cn([C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](CO)O2)c(=O)[nH]c1=O.O=C1CC(=O)NC(=O)N1
InChIInChI=1S/C17H18N2O6.C4H4N2O3/c1-10-8-19(17(23)18-15(10)21)14-7-12(13(9-20)24-14)25-16(22)11-5-3-2-4-6-11;7-2-1-3(8)6-4(9)5-2/h2-6,8,12-14,20H,7,9H2,1H3,(H,18,21,23);1H2,(H2,5,6,7,8,9)/t12-,13+,14+;/m0./s1
InChIKeyZUZTYOZTOLLSFL-SOIKFHLCSA-N
MW474.43 g/mol
LogP-0.91
Rot. Bonds4

About 1,3-diazinane-2,4,6-trione;[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate

1,3-diazinane-2,4,6-trione;[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate (PubChem CID 67912387) has the molecular formula C21H22N4O9 and a molecular weight of 474.43 g/mol. Its IUPAC name is 1,3-diazinane-2,4,6-trione;[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name1,3-diazinane-2,4,6-trione;[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
PubChem CID67912387
Molecular FormulaC21H22N4O9
Molecular Weight474.43 g/mol
Exact Mass474.14
IUPAC Name1,3-diazinane-2,4,6-trione;[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
SMILESCc1cn([C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](CO)O2)c(=O)[nH]c1=O.O=C1CC(=O)NC(=O)N1
InChIInChI=1S/C17H18N2O6.C4H4N2O3/c1-10-8-19(17(23)18-15(10)21)14-7-12(13(9-20)24-14)25-16(22)11-5-3-2-4-6-11;7-2-1-3(8)6-4(9)5-2/h2-6,8,12-14,20H,7,9H2,1H3,(H,18,21,23);1H2,(H2,5,6,7,8,9)/t12-,13+,14+;/m0./s1
InChIKeyZUZTYOZTOLLSFL-SOIKFHLCSA-N
XLogP-0.91
TPSA185.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[2-[iodo(phosphanyl)boranyl]propoxy]benzoate
CID 169028824
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 5301664
[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 11898979
2-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyisoindole-1,3-dione
CID 22858648
[(2S,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate
CID 101358083
CID 11366205
CID 11366205
[(3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate
CID 174194938
[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 11783400
[(2R,3S,5R)-2-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 150999983
[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 10961359

Frequently Asked Questions

What is the IUPAC name of 1,3-diazinane-2,4,6-trione;[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
The IUPAC name of 1,3-diazinane-2,4,6-trione;[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate (CID 67912387) is 1,3-diazinane-2,4,6-trione;[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate.
What is the SMILES notation for 1,3-diazinane-2,4,6-trione;[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
The canonical SMILES for 1,3-diazinane-2,4,6-trione;[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate is Cc1cn([C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](CO)O2)c(=O)[nH]c1=O.O=C1CC(=O)NC(=O)N1.
What is the InChIKey of 1,3-diazinane-2,4,6-trione;[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
The InChIKey is ZUZTYOZTOLLSFL-SOIKFHLCSA-N. The full InChI is InChI=1S/C17H18N2O6.C4H4N2O3/c1-10-8-19(17(23)18-15(10)21)14-7-12(13(9-20)24-14)25-16(22)11-5-3-2-4-6-11;7-2-1-3(8)6-4(9)5-2/h2-6,8,12-14,20H,7,9H2,1H3,(H,18,21,23);1H2,(H2,5,6,7,8,9)/t12-,13+,14+;/m0./s1.
What are the key properties of 1,3-diazinane-2,4,6-trione;[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
1,3-diazinane-2,4,6-trione;[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate has a molecular weight of 474.43 g/mol, XLogP of -0.91, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diazinane-2,4,6-trione;[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate is sourced from PubChem (CID 67912387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).