N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

C19H18ClF3N4O2S — CID 51363876

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 51363876) has the molecular formula C19H18ClF3N4O2S and a molecular weight of 458.89 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 51363876
• Molecular Formula: C19H18ClF3N4O2S
• Molecular Weight: 458.89 g/mol
• Exact Mass: 458.08
• IUPAC Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
• SMILES: Cc1cc2nc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n(C(C)C)c(=O)c2[nH]1
• InChI: InChI=1S/C19H18ClF3N4O2S/c1-9(2)27-17(29)16-14(6-10(3)24-16)26-18(27)30-8-15(28)25-13-7-11(19(21,22)23)4-5-12(13)20/h4-7,9,24H,8H2,1-3H3,(H,25,28)
• InChIKey: JFVXTDQVQDWQSG-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 79.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.89
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 51363876) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is Cc1cc2nc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n(C(C)C)c(=O)c2[nH]1.

What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?

The InChIKey is JFVXTDQVQDWQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N4O2S/c1-9(2)27-17(29)16-14(6-10(3)24-16)26-18(27)30-8-15(28)25-13-7-11(19(21,22)23)4-5-12(13)20/h4-7,9,24H,8H2,1-3H3,(H,25,28).

What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 458.89 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 51363876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).