3-[2-(dimethylamino)pyrimidin-5-yl]-N-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide

C21H24N6O2 — CID 171139463

About 3-[2-(dimethylamino)pyrimidin-5-yl]-N-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide

3-[2-(dimethylamino)pyrimidin-5-yl]-N-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide (PubChem CID 171139463) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[2-(dimethylamino)pyrimidin-5-yl]-N-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[2-(dimethylamino)pyrimidin-5-yl]-N-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide
• PubChem CID: 171139463
• Molecular Formula: C21H24N6O2
• Molecular Weight: 392.46 g/mol
• Exact Mass: 392.20
• IUPAC Name: 3-[2-(dimethylamino)pyrimidin-5-yl]-N-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide
• SMILES: CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)C=Cc1cnc(N(C)C)nc1
• InChI: InChI=1S/C21H24N6O2/c1-5-27(19(28)11-8-16-12-22-21(23-13-16)26(3)4)14-18-24-20(25-29-18)17-9-6-15(2)7-10-17/h6-13H,5,14H2,1-4H3
• InChIKey: FFAAUNNDNCSHFS-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 88.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.46
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)pyrimidin-5-yl]-N-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide?

The IUPAC name of 3-[2-(dimethylamino)pyrimidin-5-yl]-N-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide (CID 171139463) is 3-[2-(dimethylamino)pyrimidin-5-yl]-N-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide.

What is the SMILES notation for 3-[2-(dimethylamino)pyrimidin-5-yl]-N-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide?

The canonical SMILES for 3-[2-(dimethylamino)pyrimidin-5-yl]-N-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide is CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)C=Cc1cnc(N(C)C)nc1.

What is the InChIKey of 3-[2-(dimethylamino)pyrimidin-5-yl]-N-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide?

The InChIKey is FFAAUNNDNCSHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-5-27(19(28)11-8-16-12-22-21(23-13-16)26(3)4)14-18-24-20(25-29-18)17-9-6-15(2)7-10-17/h6-13H,5,14H2,1-4H3.

What are the key properties of 3-[2-(dimethylamino)pyrimidin-5-yl]-N-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide?

3-[2-(dimethylamino)pyrimidin-5-yl]-N-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide has a molecular weight of 392.46 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(dimethylamino)pyrimidin-5-yl]-N-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide is sourced from PubChem (CID 171139463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).