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

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Related Compounds

5-bromo-4-(2-methylsulfonylethylsulfanyl)-1H-pyrimidin-6-one
CID 114791249
5-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
CID 136733803
5-bromo-4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one
CID 136750489
N-[3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide
CID 136757530
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N-methylethanesulfonamide
CID 136757537
5-bromo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one
CID 136762581
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide
CID 136784807
5-bromo-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one
CID 136955979
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]ethanesulfonamide
CID 136956107
5-bromo-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one
CID 136956192
5-bromo-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one
CID 136956238
5-bromo-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136956271

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).