N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide

C21H25FN6O4S3 — CID 24980424

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide (PubChem CID 24980424) has the molecular formula C21H25FN6O4S3 and a molecular weight of 540.67 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
• PubChem CID: 24980424
• Molecular Formula: C21H25FN6O4S3
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.11
• IUPAC Name: N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
• SMILES: COCCN(C(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
• InChI: InChI=1S/C21H25FN6O4S3/c1-12(2)10-27-17(23)16(18(30)24-19(27)31)26(8-9-32-3)15(29)11-34-20-25-28(21(33)35-20)14-6-4-13(22)5-7-14/h4-7,12H,8-11,23H2,1-3H3,(H,24,30,31)
• InChIKey: NPHGNPWLHJZSOU-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 128.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?

The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide (CID 24980424) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide.

What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?

The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide is COCCN(C(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.

What is the InChIKey of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?

The InChIKey is NPHGNPWLHJZSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O4S3/c1-12(2)10-27-17(23)16(18(30)24-19(27)31)26(8-9-32-3)15(29)11-34-20-25-28(21(33)35-20)14-6-4-13(22)5-7-14/h4-7,12H,8-11,23H2,1-3H3,(H,24,30,31).

What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide has a molecular weight of 540.67 g/mol, XLogP of 2.66, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 24980424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).