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

C20H21BrN6O3S — CID 3697057

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

6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3697057) has the molecular formula C20H21BrN6O3S and a molecular weight of 505.40 g/mol. Its IUPAC name is 6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3697057
• Molecular Formula: C20H21BrN6O3S
• Molecular Weight: 505.40 g/mol
• Exact Mass: 504.06
• IUPAC Name: 6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2ccc(N(C)C)c(Br)c2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN21
• InChI: InChI=1S/C20H21BrN6O3S/c1-25(2)15-4-3-12(10-14(15)21)9-13-18(22)27-20(23-19(13)29)31-16(24-27)11-17(28)26-5-7-30-8-6-26/h3-4,9-10,22H,5-8,11H2,1-2H3/b13-9?,22-18+
• InChIKey: MIPOILFRNBXDTH-ODIUEAFJSA-N
• XLogP: 2.38
• TPSA: 101.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.40
LogP ≤ 5	2.38
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': 'anil_di_alk_B(251)', '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 6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3697057) is 6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for 6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(N(C)C)c(Br)c2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN21.

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

The InChIKey is MIPOILFRNBXDTH-ODIUEAFJSA-N. The full InChI is InChI=1S/C20H21BrN6O3S/c1-25(2)15-4-3-12(10-14(15)21)9-13-18(22)27-20(23-19(13)29)31-16(24-27)11-17(28)26-5-7-30-8-6-26/h3-4,9-10,22H,5-8,11H2,1-2H3/b13-9?,22-18+.

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

6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 505.40 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3697057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).