3-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

C9H8BrN5O2S — CID 114001460

IUPAC3-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCc1nc(Br)cc(Sc2nc(=O)c(=O)[nH]n2C)n1
InChIInChI=1S/C9H8BrN5O2S/c1-4-11-5(10)3-6(12-4)18-9-13-7(16)8(17)14-15(9)2/h3H,1-2H3,(H,14,17)
InChIKeyUXPNBPBQJDTAET-UHFFFAOYSA-N
MW330.17 g/mol
LogP0.48
Rot. Bonds2

About 3-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

3-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 114001460) has the molecular formula C9H8BrN5O2S and a molecular weight of 330.17 g/mol. Its IUPAC name is 3-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID114001460
Molecular FormulaC9H8BrN5O2S
Molecular Weight330.17 g/mol
Exact Mass328.96
IUPAC Name3-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCc1nc(Br)cc(Sc2nc(=O)c(=O)[nH]n2C)n1
InChIInChI=1S/C9H8BrN5O2S/c1-4-11-5(10)3-6(12-4)18-9-13-7(16)8(17)14-15(9)2/h3H,1-2H3,(H,14,17)
InChIKeyUXPNBPBQJDTAET-UHFFFAOYSA-N
XLogP0.48
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 114001460) is 3-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is Cc1nc(Br)cc(Sc2nc(=O)c(=O)[nH]n2C)n1.
What is the InChIKey of 3-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is UXPNBPBQJDTAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN5O2S/c1-4-11-5(10)3-6(12-4)18-9-13-7(16)8(17)14-15(9)2/h3H,1-2H3,(H,14,17).
What are the key properties of 3-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 330.17 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 114001460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).