6-amino-1-benzyl-3-methyl-5-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione

C23H22N6O3S2 — CID 3972754

About 6-amino-1-benzyl-3-methyl-5-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione

6-amino-1-benzyl-3-methyl-5-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione (PubChem CID 3972754) has the molecular formula C23H22N6O3S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 6-amino-1-benzyl-3-methyl-5-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-1-benzyl-3-methyl-5-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
• PubChem CID: 3972754
• Molecular Formula: C23H22N6O3S2
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.12
• IUPAC Name: 6-amino-1-benzyl-3-methyl-5-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
• SMILES: Cc1cccc(Nc2nnc(SCC(=O)c3c(N)n(Cc4ccccc4)c(=O)n(C)c3=O)s2)c1
• InChI: InChI=1S/C23H22N6O3S2/c1-14-7-6-10-16(11-14)25-21-26-27-22(34-21)33-13-17(30)18-19(24)29(23(32)28(2)20(18)31)12-15-8-4-3-5-9-15/h3-11H,12-13,24H2,1-2H3,(H,25,26)
• InChIKey: JWGSSZUPMKFAFD-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 124.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-3-methyl-5-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?

The IUPAC name of 6-amino-1-benzyl-3-methyl-5-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione (CID 3972754) is 6-amino-1-benzyl-3-methyl-5-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione.

What is the SMILES notation for 6-amino-1-benzyl-3-methyl-5-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?

The canonical SMILES for 6-amino-1-benzyl-3-methyl-5-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione is Cc1cccc(Nc2nnc(SCC(=O)c3c(N)n(Cc4ccccc4)c(=O)n(C)c3=O)s2)c1.

What is the InChIKey of 6-amino-1-benzyl-3-methyl-5-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?

The InChIKey is JWGSSZUPMKFAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S2/c1-14-7-6-10-16(11-14)25-21-26-27-22(34-21)33-13-17(30)18-19(24)29(23(32)28(2)20(18)31)12-15-8-4-3-5-9-15/h3-11H,12-13,24H2,1-2H3,(H,25,26).

What are the key properties of 6-amino-1-benzyl-3-methyl-5-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?

6-amino-1-benzyl-3-methyl-5-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione has a molecular weight of 494.60 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1-benzyl-3-methyl-5-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 3972754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).