5-imino-6-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C26H25N5O4S — CID 4669647

About 5-imino-6-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

5-imino-6-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 4669647) has the molecular formula C26H25N5O4S and a molecular weight of 503.58 g/mol. Its IUPAC name is 5-imino-6-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-imino-6-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 4669647
• Molecular Formula: C26H25N5O4S
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.16
• IUPAC Name: 5-imino-6-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2ccc(OCc3ccc(C)cc3)cc2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN21
• InChI: InChI=1S/C26H25N5O4S/c1-17-2-4-19(5-3-17)16-35-20-8-6-18(7-9-20)14-21-24(27)31-26(28-25(21)33)36-22(29-31)15-23(32)30-10-12-34-13-11-30/h2-9,14,27H,10-13,15-16H2,1H3/b21-14?,27-24+
• InChIKey: OOMPYXCKWNRBRR-STXHZEBJSA-N
• XLogP: 3.44
• TPSA: 107.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-imino-6-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 5-imino-6-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 4669647) is 5-imino-6-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for 5-imino-6-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for 5-imino-6-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(OCc3ccc(C)cc3)cc2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN21.

What is the InChIKey of 5-imino-6-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is OOMPYXCKWNRBRR-STXHZEBJSA-N. The full InChI is InChI=1S/C26H25N5O4S/c1-17-2-4-19(5-3-17)16-35-20-8-6-18(7-9-20)14-21-24(27)31-26(28-25(21)33)36-22(29-31)15-23(32)30-10-12-34-13-11-30/h2-9,14,27H,10-13,15-16H2,1H3/b21-14?,27-24+.

What are the key properties of 5-imino-6-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

5-imino-6-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 503.58 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-imino-6-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 4669647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).