5-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

C13H8N4O5 — CID 137224601

IUPAC5-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2c(O)nc3ccccn3c2=O)C(=O)N1
InChIInChI=1S/C13H8N4O5/c18-9-6(10(19)16-13(22)15-9)5-7-11(20)14-8-3-1-2-4-17(8)12(7)21/h1-5,20H,(H2,15,16,18,19,22)
InChIKeyBIBUXMGXERMAJX-UHFFFAOYSA-N
MW300.23 g/mol
LogP-0.85
Rot. Bonds1

About 5-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

5-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 137224601) has the molecular formula C13H8N4O5 and a molecular weight of 300.23 g/mol. Its IUPAC name is 5-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID137224601
Molecular FormulaC13H8N4O5
Molecular Weight300.23 g/mol
Exact Mass300.05
IUPAC Name5-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2c(O)nc3ccccn3c2=O)C(=O)N1
InChIInChI=1S/C13H8N4O5/c18-9-6(10(19)16-13(22)15-9)5-7-11(20)14-8-3-1-2-4-17(8)12(7)21/h1-5,20H,(H2,15,16,18,19,22)
InChIKeyBIBUXMGXERMAJX-UHFFFAOYSA-N
XLogP-0.85
TPSA129.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-[(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 137224590
N-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)benzamide
CID 137316980
2-hydroxy-3-(3-methylbutyl)pyrido[1,2-a]pyrimidin-4-one
CID 135870029
1,3-dimethyl-5-[(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3714002
methyl (E)-3-(2-chloro-4-oxopyrido[1,2-a]pyrimidin-3-yl)prop-2-enoate
CID 84818363
3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-hydroxypyrido[1,2-a]pyrimidin-4-one
CID 137214884
2-[methyl(propan-2-yl)amino]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 818165
5-[[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 3484874
3-(2-chloro-6-fluorophenyl)-2-hydroxypyrido[1,2-a]pyrimidin-4-one
CID 171976185
2-(dibenzylamino)-3-[(E)-hydroxyiminomethyl]pyrido[1,2-a]pyrimidin-4-one
CID 177415618
2,3-dichloropyrido[1,2-a]pyrimidin-4-one
CID 74890119
3-bromo-2-(2-hydroxyethyl)pyrido[1,2-a]pyrimidin-4-one
CID 67509636

Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 137224601) is 5-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2c(O)nc3ccccn3c2=O)C(=O)N1.
What is the InChIKey of 5-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is BIBUXMGXERMAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O5/c18-9-6(10(19)16-13(22)15-9)5-7-11(20)14-8-3-1-2-4-17(8)12(7)21/h1-5,20H,(H2,15,16,18,19,22).
What are the key properties of 5-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
5-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 300.23 g/mol, XLogP of -0.85, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 137224601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).