dimethyl propanedioate;1-(6-methyl-2-pyridinyl)-1,3-diazinane-2,4,6-trione;(6-methyl-2-pyridinyl)urea

C22H26N6O8 — CID 160601624

IUPACdimethyl propanedioate;1-(6-methyl-2-pyridinyl)-1,3-diazinane-2,4,6-trione;(6-methyl-2-pyridinyl)urea
SMILESCOC(=O)CC(=O)OC.Cc1cccc(N2C(=O)CC(=O)NC2=O)n1.Cc1cccc(NC(N)=O)n1
InChIInChI=1S/C10H9N3O3.C7H9N3O.C5H8O4/c1-6-3-2-4-7(11-6)13-9(15)5-8(14)12-10(13)16;1-5-3-2-4-6(9-5)10-7(8)11;1-8-4(6)3-5(7)9-2/h2-4H,5H2,1H3,(H,12,14,16);2-4H,1H3,(H3,8,9,10,11);3H2,1-2H3
InChIKeyREISMWNELKPHNH-UHFFFAOYSA-N
MW502.48 g/mol
LogP0.97
Rot. Bonds4

About dimethyl propanedioate;1-(6-methyl-2-pyridinyl)-1,3-diazinane-2,4,6-trione;(6-methyl-2-pyridinyl)urea

dimethyl propanedioate;1-(6-methyl-2-pyridinyl)-1,3-diazinane-2,4,6-trione;(6-methyl-2-pyridinyl)urea (PubChem CID 160601624) has the molecular formula C22H26N6O8 and a molecular weight of 502.48 g/mol. Its IUPAC name is dimethyl propanedioate;1-(6-methyl-2-pyridinyl)-1,3-diazinane-2,4,6-trione;(6-methyl-2-pyridinyl)urea.

Molecular Properties

Compound Namedimethyl propanedioate;1-(6-methyl-2-pyridinyl)-1,3-diazinane-2,4,6-trione;(6-methyl-2-pyridinyl)urea
PubChem CID160601624
Molecular FormulaC22H26N6O8
Molecular Weight502.48 g/mol
Exact Mass502.18
IUPAC Namedimethyl propanedioate;1-(6-methyl-2-pyridinyl)-1,3-diazinane-2,4,6-trione;(6-methyl-2-pyridinyl)urea
SMILESCOC(=O)CC(=O)OC.Cc1cccc(N2C(=O)CC(=O)NC2=O)n1.Cc1cccc(NC(N)=O)n1
InChIInChI=1S/C10H9N3O3.C7H9N3O.C5H8O4/c1-6-3-2-4-7(11-6)13-9(15)5-8(14)12-10(13)16;1-5-3-2-4-6(9-5)10-7(8)11;1-8-4(6)3-5(7)9-2/h2-4H,5H2,1H3,(H,12,14,16);2-4H,1H3,(H3,8,9,10,11);3H2,1-2H3
InChIKeyREISMWNELKPHNH-UHFFFAOYSA-N
XLogP0.97
TPSA199.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.48
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl propanedioate;1-(6-methyl-2-pyridinyl)-1,3-diazinane-2,4,6-trione;(6-methyl-2-pyridinyl)urea?
The IUPAC name of dimethyl propanedioate;1-(6-methyl-2-pyridinyl)-1,3-diazinane-2,4,6-trione;(6-methyl-2-pyridinyl)urea (CID 160601624) is dimethyl propanedioate;1-(6-methyl-2-pyridinyl)-1,3-diazinane-2,4,6-trione;(6-methyl-2-pyridinyl)urea.
What is the SMILES notation for dimethyl propanedioate;1-(6-methyl-2-pyridinyl)-1,3-diazinane-2,4,6-trione;(6-methyl-2-pyridinyl)urea?
The canonical SMILES for dimethyl propanedioate;1-(6-methyl-2-pyridinyl)-1,3-diazinane-2,4,6-trione;(6-methyl-2-pyridinyl)urea is COC(=O)CC(=O)OC.Cc1cccc(N2C(=O)CC(=O)NC2=O)n1.Cc1cccc(NC(N)=O)n1.
What is the InChIKey of dimethyl propanedioate;1-(6-methyl-2-pyridinyl)-1,3-diazinane-2,4,6-trione;(6-methyl-2-pyridinyl)urea?
The InChIKey is REISMWNELKPHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3.C7H9N3O.C5H8O4/c1-6-3-2-4-7(11-6)13-9(15)5-8(14)12-10(13)16;1-5-3-2-4-6(9-5)10-7(8)11;1-8-4(6)3-5(7)9-2/h2-4H,5H2,1H3,(H,12,14,16);2-4H,1H3,(H3,8,9,10,11);3H2,1-2H3.
What are the key properties of dimethyl propanedioate;1-(6-methyl-2-pyridinyl)-1,3-diazinane-2,4,6-trione;(6-methyl-2-pyridinyl)urea?
dimethyl propanedioate;1-(6-methyl-2-pyridinyl)-1,3-diazinane-2,4,6-trione;(6-methyl-2-pyridinyl)urea has a molecular weight of 502.48 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl propanedioate;1-(6-methyl-2-pyridinyl)-1,3-diazinane-2,4,6-trione;(6-methyl-2-pyridinyl)urea is sourced from PubChem (CID 160601624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).