5-bromo-4-[(2-methyl-2-methylsulfonylpropyl)amino]-1H-pyrimidin-6-one

C9H14BrN3O3S — CID 136956917

IUPAC5-bromo-4-[(2-methyl-2-methylsulfonylpropyl)amino]-1H-pyrimidin-6-one
SMILESCC(C)(CNc1nc[nH]c(=O)c1Br)S(C)(=O)=O
InChIInChI=1S/C9H14BrN3O3S/c1-9(2,17(3,15)16)4-11-7-6(10)8(14)13-5-12-7/h5H,4H2,1-3H3,(H2,11,12,13,14)
InChIKeyJTBGMGGIWVVSBV-UHFFFAOYSA-N
MW324.20 g/mol
LogP0.77
Rot. Bonds4

About 5-bromo-4-[(2-methyl-2-methylsulfonylpropyl)amino]-1H-pyrimidin-6-one

5-bromo-4-[(2-methyl-2-methylsulfonylpropyl)amino]-1H-pyrimidin-6-one (PubChem CID 136956917) has the molecular formula C9H14BrN3O3S and a molecular weight of 324.20 g/mol. Its IUPAC name is 5-bromo-4-[(2-methyl-2-methylsulfonylpropyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(2-methyl-2-methylsulfonylpropyl)amino]-1H-pyrimidin-6-one
PubChem CID136956917
Molecular FormulaC9H14BrN3O3S
Molecular Weight324.20 g/mol
Exact Mass322.99
IUPAC Name5-bromo-4-[(2-methyl-2-methylsulfonylpropyl)amino]-1H-pyrimidin-6-one
SMILESCC(C)(CNc1nc[nH]c(=O)c1Br)S(C)(=O)=O
InChIInChI=1S/C9H14BrN3O3S/c1-9(2,17(3,15)16)4-11-7-6(10)8(14)13-5-12-7/h5H,4H2,1-3H3,(H2,11,12,13,14)
InChIKeyJTBGMGGIWVVSBV-UHFFFAOYSA-N
XLogP0.77
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-bromo-4-[(2-methyl-2-methylsulfonylpropyl)amino]-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-[(2-methyl-2-methylsulfonylpropyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(2-methyl-2-methylsulfonylpropyl)amino]-1H-pyrimidin-6-one (CID 136956917) is 5-bromo-4-[(2-methyl-2-methylsulfonylpropyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(2-methyl-2-methylsulfonylpropyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(2-methyl-2-methylsulfonylpropyl)amino]-1H-pyrimidin-6-one is CC(C)(CNc1nc[nH]c(=O)c1Br)S(C)(=O)=O.
What is the InChIKey of 5-bromo-4-[(2-methyl-2-methylsulfonylpropyl)amino]-1H-pyrimidin-6-one?
The InChIKey is JTBGMGGIWVVSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O3S/c1-9(2,17(3,15)16)4-11-7-6(10)8(14)13-5-12-7/h5H,4H2,1-3H3,(H2,11,12,13,14).
What are the key properties of 5-bromo-4-[(2-methyl-2-methylsulfonylpropyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[(2-methyl-2-methylsulfonylpropyl)amino]-1H-pyrimidin-6-one has a molecular weight of 324.20 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(2-methyl-2-methylsulfonylpropyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136956917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).