2-methyl-7-[(2-methyl-N-propan-2-ylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C17H20N4OS — CID 166196567

About 2-methyl-7-[(2-methyl-N-propan-2-ylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-methyl-7-[(2-methyl-N-propan-2-ylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 166196567) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 2-methyl-7-[(2-methyl-N-propan-2-ylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

• Compound Name: 2-methyl-7-[(2-methyl-N-propan-2-ylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• PubChem CID: 166196567
• Molecular Formula: C17H20N4OS
• Molecular Weight: 328.44 g/mol
• Exact Mass: 328.14
• IUPAC Name: 2-methyl-7-[(2-methyl-N-propan-2-ylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• SMILES: Cc1nn2c(=O)cc(CN(c3ccccc3C)C(C)C)nc2s1
• InChI: InChI=1S/C17H20N4OS/c1-11(2)20(15-8-6-5-7-12(15)3)10-14-9-16(22)21-17(18-14)23-13(4)19-21/h5-9,11H,10H2,1-4H3
• InChIKey: JVCCEZBFAQHIFV-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 50.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	328.44
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[(2-methyl-N-propan-2-ylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

The IUPAC name of 2-methyl-7-[(2-methyl-N-propan-2-ylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 166196567) is 2-methyl-7-[(2-methyl-N-propan-2-ylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

What is the SMILES notation for 2-methyl-7-[(2-methyl-N-propan-2-ylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

The canonical SMILES for 2-methyl-7-[(2-methyl-N-propan-2-ylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1nn2c(=O)cc(CN(c3ccccc3C)C(C)C)nc2s1.

What is the InChIKey of 2-methyl-7-[(2-methyl-N-propan-2-ylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

The InChIKey is JVCCEZBFAQHIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-11(2)20(15-8-6-5-7-12(15)3)10-14-9-16(22)21-17(18-14)23-13(4)19-21/h5-9,11H,10H2,1-4H3.

What are the key properties of 2-methyl-7-[(2-methyl-N-propan-2-ylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

2-methyl-7-[(2-methyl-N-propan-2-ylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 328.44 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-7-[(2-methyl-N-propan-2-ylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 166196567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).