5-bromo-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one

C7H7BrF3N3OS — CID 136842343

IUPAC5-bromo-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCSC(F)(F)F)c1Br
InChIInChI=1S/C7H7BrF3N3OS/c8-4-5(13-3-14-6(4)15)12-1-2-16-7(9,10)11/h3H,1-2H2,(H2,12,13,14,15)
InChIKeyMEKXVJQNKPMMBR-UHFFFAOYSA-N
MW318.12 g/mol
LogP2.20
Rot. Bonds4

About 5-bromo-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one

5-bromo-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136842343) has the molecular formula C7H7BrF3N3OS and a molecular weight of 318.12 g/mol. Its IUPAC name is 5-bromo-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
PubChem CID136842343
Molecular FormulaC7H7BrF3N3OS
Molecular Weight318.12 g/mol
Exact Mass316.94
IUPAC Name5-bromo-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCSC(F)(F)F)c1Br
InChIInChI=1S/C7H7BrF3N3OS/c8-4-5(13-3-14-6(4)15)12-1-2-16-7(9,10)11/h3H,1-2H2,(H2,12,13,14,15)
InChIKeyMEKXVJQNKPMMBR-UHFFFAOYSA-N
XLogP2.20
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.12
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136730533
5-bromo-4-(pentylamino)-1H-pyrimidin-6-one
CID 136955956
4-(4-aminobutylamino)-5-bromo-1H-pyrimidin-6-one
CID 136973374
5-bromo-4-[2-[ethyl(methyl)amino]ethylamino]-1H-pyrimidin-6-one
CID 136956563
5-bromo-4-(2-pyrrolidin-1-ylethylamino)-1H-pyrimidin-6-one
CID 136956545
5-bromo-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one
CID 136956238
5-bromo-4-[2-(2-fluorophenyl)ethylamino]-1H-pyrimidin-6-one
CID 136955963
4-[2-(azepan-1-yl)ethylamino]-5-bromo-1H-pyrimidin-6-one
CID 137015442
4-(3-aminopentylamino)-5-bromo-1H-pyrimidin-6-one
CID 137008775
4-[(4-amino-2,2-dimethylbutyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136857340
5-bromo-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one
CID 136730520
5-bromo-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one
CID 136931250

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one (CID 136842343) is 5-bromo-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCSC(F)(F)F)c1Br.
What is the InChIKey of 5-bromo-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is MEKXVJQNKPMMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrF3N3OS/c8-4-5(13-3-14-6(4)15)12-1-2-16-7(9,10)11/h3H,1-2H2,(H2,12,13,14,15).
What are the key properties of 5-bromo-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
5-bromo-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 318.12 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136842343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).