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

C21H19BrN4O3S — CID 50927217

IUPACN-(2-bromo-4-methylphenyl)-2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2Cc2ccco2)c(Br)c1
InChIInChI=1S/C21H19BrN4O3S/c1-12-5-6-16(15(22)8-12)24-18(27)11-30-21-25-17-9-13(2)23-19(17)20(28)26(21)10-14-4-3-7-29-14/h3-9,23H,10-11H2,1-2H3,(H,24,27)
InChIKeyXROPRLXYTQYVMA-UHFFFAOYSA-N
MW487.38 g/mol
LogP4.48
Rot. Bonds6

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

N-(2-bromo-4-methylphenyl)-2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 50927217) has the molecular formula C21H19BrN4O3S and a molecular weight of 487.38 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID50927217
Molecular FormulaC21H19BrN4O3S
Molecular Weight487.38 g/mol
Exact Mass486.04
IUPAC NameN-(2-bromo-4-methylphenyl)-2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2Cc2ccco2)c(Br)c1
InChIInChI=1S/C21H19BrN4O3S/c1-12-5-6-16(15(22)8-12)24-18(27)11-30-21-25-17-9-13(2)23-19(17)20(28)26(21)10-14-4-3-7-29-14/h3-9,23H,10-11H2,1-2H3,(H,24,27)
InChIKeyXROPRLXYTQYVMA-UHFFFAOYSA-N
XLogP4.48
TPSA92.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-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-bromo-4-methylphenyl)-2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 50927217) is N-(2-bromo-4-methylphenyl)-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-bromo-4-methylphenyl)-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-bromo-4-methylphenyl)-2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2Cc2ccco2)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is XROPRLXYTQYVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O3S/c1-12-5-6-16(15(22)8-12)24-18(27)11-30-21-25-17-9-13(2)23-19(17)20(28)26(21)10-14-4-3-7-29-14/h3-9,23H,10-11H2,1-2H3,(H,24,27).
What are the key properties of N-(2-bromo-4-methylphenyl)-2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(2-bromo-4-methylphenyl)-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 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 50927217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).