N-[(2-bromophenyl)methyl]-2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C21H19BrN4O3S — CID 50927204

About N-[(2-bromophenyl)methyl]-2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-[(2-bromophenyl)methyl]-2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 50927204) has the molecular formula C21H19BrN4O3S and a molecular weight of 487.38 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(2-bromophenyl)methyl]-2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 50927204
• Molecular Formula: C21H19BrN4O3S
• Molecular Weight: 487.38 g/mol
• Exact Mass: 486.04
• IUPAC Name: N-[(2-bromophenyl)methyl]-2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: Cc1cc2nc(SCC(=O)NCc3ccccc3Br)n(Cc3ccco3)c(=O)c2[nH]1
• InChI: InChI=1S/C21H19BrN4O3S/c1-13-9-17-19(24-13)20(28)26(11-15-6-4-8-29-15)21(25-17)30-12-18(27)23-10-14-5-2-3-7-16(14)22/h2-9,24H,10-12H2,1H3,(H,23,27)
• InChIKey: JXSJOMFRDHCGHV-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 92.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.38
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2-bromophenyl)methyl]-2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 50927204) is N-[(2-bromophenyl)methyl]-2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(2-bromophenyl)methyl]-2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is Cc1cc2nc(SCC(=O)NCc3ccccc3Br)n(Cc3ccco3)c(=O)c2[nH]1.

What is the InChIKey of N-[(2-bromophenyl)methyl]-2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?

The InChIKey is JXSJOMFRDHCGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O3S/c1-13-9-17-19(24-13)20(28)26(11-15-6-4-8-29-15)21(25-17)30-12-18(27)23-10-14-5-2-3-7-16(14)22/h2-9,24H,10-12H2,1H3,(H,23,27).

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

N-[(2-bromophenyl)methyl]-2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 487.38 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-bromophenyl)methyl]-2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 50927204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).