6-amino-5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione

C20H20N6O3S — CID 4857132

About 6-amino-5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione

6-amino-5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione (PubChem CID 4857132) has the molecular formula C20H20N6O3S and a molecular weight of 424.49 g/mol. Its IUPAC name is 6-amino-5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione
• PubChem CID: 4857132
• Molecular Formula: C20H20N6O3S
• Molecular Weight: 424.49 g/mol
• Exact Mass: 424.13
• IUPAC Name: 6-amino-5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione
• SMILES: CCCn1c(N)c(C(=O)CSc2nnc3cc(C)c4ccccc4n23)c(=O)[nH]c1=O
• InChI: InChI=1S/C20H20N6O3S/c1-3-8-25-17(21)16(18(28)22-19(25)29)14(27)10-30-20-24-23-15-9-11(2)12-6-4-5-7-13(12)26(15)20/h4-7,9H,3,8,10,21H2,1-2H3,(H,22,28,29)
• InChIKey: GPQOPSFVUMNRPT-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 128.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.49
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione?

The IUPAC name of 6-amino-5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione (CID 4857132) is 6-amino-5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione.

What is the SMILES notation for 6-amino-5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione?

The canonical SMILES for 6-amino-5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione is CCCn1c(N)c(C(=O)CSc2nnc3cc(C)c4ccccc4n23)c(=O)[nH]c1=O.

What is the InChIKey of 6-amino-5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione?

The InChIKey is GPQOPSFVUMNRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S/c1-3-8-25-17(21)16(18(28)22-19(25)29)14(27)10-30-20-24-23-15-9-11(2)12-6-4-5-7-13(12)26(15)20/h4-7,9H,3,8,10,21H2,1-2H3,(H,22,28,29).

What are the key properties of 6-amino-5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione?

6-amino-5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione has a molecular weight of 424.49 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 4857132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).