6-amino-5-[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione

C21H20N6O3S2 — CID 2126040

About 6-amino-5-[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione

6-amino-5-[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 2126040) has the molecular formula C21H20N6O3S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 6-amino-5-[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-5-[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
• PubChem CID: 2126040
• Molecular Formula: C21H20N6O3S2
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.10
• IUPAC Name: 6-amino-5-[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
• SMILES: Cn1c(N)c(C(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)c(=O)n(C)c1=O
• InChI: InChI=1S/C21H20N6O3S2/c1-25-17(22)16(19(29)26(2)21(25)30)14(28)12-32-20-24-23-18(15-9-6-10-31-15)27(20)11-13-7-4-3-5-8-13/h3-10H,11-12,22H2,1-2H3
• InChIKey: APZNBDAPMHYQOI-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 117.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 6-amino-5-[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (CID 2126040) is 6-amino-5-[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione.

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

The canonical SMILES for 6-amino-5-[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is Cn1c(N)c(C(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)c(=O)n(C)c1=O.

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

The InChIKey is APZNBDAPMHYQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S2/c1-25-17(22)16(19(29)26(2)21(25)30)14(28)12-32-20-24-23-18(15-9-6-10-31-15)27(20)11-13-7-4-3-5-8-13/h3-10H,11-12,22H2,1-2H3.

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

6-amino-5-[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 468.56 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 2126040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).