5-bromo-4-(1-methylsulfinylpropan-2-ylamino)-1H-pyrimidin-6-one

C8H12BrN3O2S — CID 136957158

IUPAC5-bromo-4-(1-methylsulfinylpropan-2-ylamino)-1H-pyrimidin-6-one
SMILESCC(CS(C)=O)Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H12BrN3O2S/c1-5(3-15(2)14)12-7-6(9)8(13)11-4-10-7/h4-5H,3H2,1-2H3,(H2,10,11,12,13)
InChIKeyJZQYMPCZCQTDJQ-UHFFFAOYSA-N
MW294.17 g/mol
LogP0.71
Rot. Bonds4

About 5-bromo-4-(1-methylsulfinylpropan-2-ylamino)-1H-pyrimidin-6-one

5-bromo-4-(1-methylsulfinylpropan-2-ylamino)-1H-pyrimidin-6-one (PubChem CID 136957158) has the molecular formula C8H12BrN3O2S and a molecular weight of 294.17 g/mol. Its IUPAC name is 5-bromo-4-(1-methylsulfinylpropan-2-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(1-methylsulfinylpropan-2-ylamino)-1H-pyrimidin-6-one
PubChem CID136957158
Molecular FormulaC8H12BrN3O2S
Molecular Weight294.17 g/mol
Exact Mass292.98
IUPAC Name5-bromo-4-(1-methylsulfinylpropan-2-ylamino)-1H-pyrimidin-6-one
SMILESCC(CS(C)=O)Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H12BrN3O2S/c1-5(3-15(2)14)12-7-6(9)8(13)11-4-10-7/h4-5H,3H2,1-2H3,(H2,10,11,12,13)
InChIKeyJZQYMPCZCQTDJQ-UHFFFAOYSA-N
XLogP0.71
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.17
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-bromo-4-(1-methylsulfinylpropan-2-ylamino)-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(1-methylsulfinylpropan-2-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(1-methylsulfinylpropan-2-ylamino)-1H-pyrimidin-6-one (CID 136957158) is 5-bromo-4-(1-methylsulfinylpropan-2-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(1-methylsulfinylpropan-2-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(1-methylsulfinylpropan-2-ylamino)-1H-pyrimidin-6-one is CC(CS(C)=O)Nc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(1-methylsulfinylpropan-2-ylamino)-1H-pyrimidin-6-one?
The InChIKey is JZQYMPCZCQTDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O2S/c1-5(3-15(2)14)12-7-6(9)8(13)11-4-10-7/h4-5H,3H2,1-2H3,(H2,10,11,12,13).
What are the key properties of 5-bromo-4-(1-methylsulfinylpropan-2-ylamino)-1H-pyrimidin-6-one?
5-bromo-4-(1-methylsulfinylpropan-2-ylamino)-1H-pyrimidin-6-one has a molecular weight of 294.17 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(1-methylsulfinylpropan-2-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136957158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).