N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)acetamide

C22H21ClF3N5O4S — CID 2418741

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)acetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)acetamide (PubChem CID 2418741) has the molecular formula C22H21ClF3N5O4S and a molecular weight of 543.96 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)acetamide
• PubChem CID: 2418741
• Molecular Formula: C22H21ClF3N5O4S
• Molecular Weight: 543.96 g/mol
• Exact Mass: 543.10
• IUPAC Name: N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)acetamide
• SMILES: COCCN(C(=O)CSc1ncc(C(F)(F)F)cc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C22H21ClF3N5O4S/c1-35-8-7-30(16(32)12-36-20-15(23)9-14(10-28-20)22(24,25)26)17-18(27)31(21(34)29-19(17)33)11-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11-12,27H2,1H3,(H,29,33,34)
• InChIKey: IRZIKDFRYPUJRB-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 123.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.96
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)acetamide?

The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)acetamide (CID 2418741) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)acetamide.

What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)acetamide?

The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)acetamide is COCCN(C(=O)CSc1ncc(C(F)(F)F)cc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.

What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)acetamide?

The InChIKey is IRZIKDFRYPUJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N5O4S/c1-35-8-7-30(16(32)12-36-20-15(23)9-14(10-28-20)22(24,25)26)17-18(27)31(21(34)29-19(17)33)11-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11-12,27H2,1H3,(H,29,33,34).

What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)acetamide?

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)acetamide has a molecular weight of 543.96 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 2418741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).