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

C18H20N6O3S — CID 8675009

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

6-amino-1-benzyl-3-ethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione (PubChem CID 8675009) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is 6-amino-1-benzyl-3-ethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-1-benzyl-3-ethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
• PubChem CID: 8675009
• Molecular Formula: C18H20N6O3S
• Molecular Weight: 400.46 g/mol
• Exact Mass: 400.13
• IUPAC Name: 6-amino-1-benzyl-3-ethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
• SMILES: CCn1c(=O)c(C(=O)CSc2nncn2C)c(N)n(Cc2ccccc2)c1=O
• InChI: InChI=1S/C18H20N6O3S/c1-3-23-16(26)14(13(25)10-28-17-21-20-11-22(17)2)15(19)24(18(23)27)9-12-7-5-4-6-8-12/h4-8,11H,3,9-10,19H2,1-2H3
• InChIKey: BHGHFZLILJECEA-UHFFFAOYSA-N
• XLogP: 0.76
• TPSA: 117.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.46
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-amino-1-benzyl-3-ethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione (CID 8675009) is 6-amino-1-benzyl-3-ethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione.

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

The canonical SMILES for 6-amino-1-benzyl-3-ethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione is CCn1c(=O)c(C(=O)CSc2nncn2C)c(N)n(Cc2ccccc2)c1=O.

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

The InChIKey is BHGHFZLILJECEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S/c1-3-23-16(26)14(13(25)10-28-17-21-20-11-22(17)2)15(19)24(18(23)27)9-12-7-5-4-6-8-12/h4-8,11H,3,9-10,19H2,1-2H3.

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

6-amino-1-benzyl-3-ethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione has a molecular weight of 400.46 g/mol, XLogP of 0.76, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1-benzyl-3-ethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 8675009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).