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

C19H19N5O5 — CID 3714002

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

1,3-dimethyl-5-[(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3714002) has the molecular formula C19H19N5O5 and a molecular weight of 397.39 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1,3-dimethyl-5-[(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 3714002
• Molecular Formula: C19H19N5O5
• Molecular Weight: 397.39 g/mol
• Exact Mass: 397.14
• IUPAC Name: 1,3-dimethyl-5-[(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CN1C(=O)C(=Cc2c(N3CCOCC3)nc3ccccn3c2=O)C(=O)N(C)C1=O
• InChI: InChI=1S/C19H19N5O5/c1-21-16(25)13(17(26)22(2)19(21)28)11-12-15(23-7-9-29-10-8-23)20-14-5-3-4-6-24(14)18(12)27/h3-6,11H,7-10H2,1-2H3
• InChIKey: IICNOYMUKXUHKM-UHFFFAOYSA-N
• XLogP: -0.04
• TPSA: 104.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.39
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 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) is 1,3-dimethyl-5-[(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 1,3-dimethyl-5-[(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 1,3-dimethyl-5-[(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2c(N3CCOCC3)nc3ccccn3c2=O)C(=O)N(C)C1=O.

What is the InChIKey of 1,3-dimethyl-5-[(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is IICNOYMUKXUHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O5/c1-21-16(25)13(17(26)22(2)19(21)28)11-12-15(23-7-9-29-10-8-23)20-14-5-3-4-6-24(14)18(12)27/h3-6,11H,7-10H2,1-2H3.

What are the key properties of 1,3-dimethyl-5-[(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?

1,3-dimethyl-5-[(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 397.39 g/mol, XLogP of -0.04, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-5-[(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3714002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).