5-bromo-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one

C8H12BrN3O3S — CID 136956238

IUPAC5-bromo-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one
SMILESCS(=O)(=O)CCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H12BrN3O3S/c1-16(14,15)4-2-3-10-7-6(9)8(13)12-5-11-7/h5H,2-4H2,1H3,(H2,10,11,12,13)
InChIKeyRGJMFFPCUXRKIP-UHFFFAOYSA-N
MW310.17 g/mol
LogP0.38
Rot. Bonds5

About 5-bromo-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one

5-bromo-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one (PubChem CID 136956238) has the molecular formula C8H12BrN3O3S and a molecular weight of 310.17 g/mol. Its IUPAC name is 5-bromo-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one
PubChem CID136956238
Molecular FormulaC8H12BrN3O3S
Molecular Weight310.17 g/mol
Exact Mass308.98
IUPAC Name5-bromo-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one
SMILESCS(=O)(=O)CCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H12BrN3O3S/c1-16(14,15)4-2-3-10-7-6(9)8(13)12-5-11-7/h5H,2-4H2,1H3,(H2,10,11,12,13)
InChIKeyRGJMFFPCUXRKIP-UHFFFAOYSA-N
XLogP0.38
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide
CID 136784807
5-bromo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one
CID 136865941
5-bromo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one
CID 136896826
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-iodo-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one
CID 136956236

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one (CID 136956238) is 5-bromo-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one is CS(=O)(=O)CCCNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one?
The InChIKey is RGJMFFPCUXRKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O3S/c1-16(14,15)4-2-3-10-7-6(9)8(13)12-5-11-7/h5H,2-4H2,1H3,(H2,10,11,12,13).
What are the key properties of 5-bromo-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one?
5-bromo-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one has a molecular weight of 310.17 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136956238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).