5-bromo-1-(2-phenylsulfanylethyl)pyrimidine-2,4-dione

C12H11BrN2O2S — CID 63778535

IUPAC5-bromo-1-(2-phenylsulfanylethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCSc2ccccc2)cc1Br
InChIInChI=1S/C12H11BrN2O2S/c13-10-8-15(12(17)14-11(10)16)6-7-18-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,16,17)
InChIKeyBYLMWSQDBQRQMH-UHFFFAOYSA-N
MW327.20 g/mol
LogP2.09
Rot. Bonds4

About 5-bromo-1-(2-phenylsulfanylethyl)pyrimidine-2,4-dione

5-bromo-1-(2-phenylsulfanylethyl)pyrimidine-2,4-dione (PubChem CID 63778535) has the molecular formula C12H11BrN2O2S and a molecular weight of 327.20 g/mol. Its IUPAC name is 5-bromo-1-(2-phenylsulfanylethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1-(2-phenylsulfanylethyl)pyrimidine-2,4-dione
PubChem CID63778535
Molecular FormulaC12H11BrN2O2S
Molecular Weight327.20 g/mol
Exact Mass325.97
IUPAC Name5-bromo-1-(2-phenylsulfanylethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCSc2ccccc2)cc1Br
InChIInChI=1S/C12H11BrN2O2S/c13-10-8-15(12(17)14-11(10)16)6-7-18-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,16,17)
InChIKeyBYLMWSQDBQRQMH-UHFFFAOYSA-N
XLogP2.09
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(2-phenylsulfanylethyl)pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1-(2-phenylsulfanylethyl)pyrimidine-2,4-dione (CID 63778535) is 5-bromo-1-(2-phenylsulfanylethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1-(2-phenylsulfanylethyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1-(2-phenylsulfanylethyl)pyrimidine-2,4-dione is O=c1[nH]c(=O)n(CCSc2ccccc2)cc1Br.
What is the InChIKey of 5-bromo-1-(2-phenylsulfanylethyl)pyrimidine-2,4-dione?
The InChIKey is BYLMWSQDBQRQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2S/c13-10-8-15(12(17)14-11(10)16)6-7-18-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,16,17).
What are the key properties of 5-bromo-1-(2-phenylsulfanylethyl)pyrimidine-2,4-dione?
5-bromo-1-(2-phenylsulfanylethyl)pyrimidine-2,4-dione has a molecular weight of 327.20 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2-phenylsulfanylethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 63778535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).