6-amino-1-benzyl-5-[2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione

C23H22N6O3S2 — CID 4554531

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

6-amino-1-benzyl-5-[2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione (PubChem CID 4554531) has the molecular formula C23H22N6O3S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-[2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-1-benzyl-5-[2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione
• PubChem CID: 4554531
• Molecular Formula: C23H22N6O3S2
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.12
• IUPAC Name: 6-amino-1-benzyl-5-[2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione
• SMILES: Cn1c(=O)c(C(=O)CSc2nnc(NCc3ccccc3)s2)c(N)n(Cc2ccccc2)c1=O
• InChI: InChI=1S/C23H22N6O3S2/c1-28-20(31)18(19(24)29(23(28)32)13-16-10-6-3-7-11-16)17(30)14-33-22-27-26-21(34-22)25-12-15-8-4-2-5-9-15/h2-11H,12-14,24H2,1H3,(H,25,26)
• InChIKey: MXKNGZZGEWJZNE-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 124.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 6-amino-1-benzyl-5-[2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione (CID 4554531) is 6-amino-1-benzyl-5-[2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione.

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

The canonical SMILES for 6-amino-1-benzyl-5-[2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione is Cn1c(=O)c(C(=O)CSc2nnc(NCc3ccccc3)s2)c(N)n(Cc2ccccc2)c1=O.

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

The InChIKey is MXKNGZZGEWJZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S2/c1-28-20(31)18(19(24)29(23(28)32)13-16-10-6-3-7-11-16)17(30)14-33-22-27-26-21(34-22)25-12-15-8-4-2-5-9-15/h2-11H,12-14,24H2,1H3,(H,25,26).

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

6-amino-1-benzyl-5-[2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione has a molecular weight of 494.60 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1-benzyl-5-[2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione is sourced from PubChem (CID 4554531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).