5-bromo-N-(2,2-dimethoxyethyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine

C10H13BrF3N3O2S — CID 146645523

IUPAC5-bromo-N-(2,2-dimethoxyethyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCOC(CNc1nc(SC)nc(C(F)(F)F)c1Br)OC
InChIInChI=1S/C10H13BrF3N3O2S/c1-18-5(19-2)4-15-8-6(11)7(10(12,13)14)16-9(17-8)20-3/h5H,4H2,1-3H3,(H,15,16,17)
InChIKeyXVYJDYKGAAPCRU-UHFFFAOYSA-N
MW376.20 g/mol
LogP3.01
Rot. Bonds6

About 5-bromo-N-(2,2-dimethoxyethyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine

5-bromo-N-(2,2-dimethoxyethyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 146645523) has the molecular formula C10H13BrF3N3O2S and a molecular weight of 376.20 g/mol. Its IUPAC name is 5-bromo-N-(2,2-dimethoxyethyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-N-(2,2-dimethoxyethyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID146645523
Molecular FormulaC10H13BrF3N3O2S
Molecular Weight376.20 g/mol
Exact Mass374.99
IUPAC Name5-bromo-N-(2,2-dimethoxyethyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCOC(CNc1nc(SC)nc(C(F)(F)F)c1Br)OC
InChIInChI=1S/C10H13BrF3N3O2S/c1-18-5(19-2)4-15-8-6(11)7(10(12,13)14)16-9(17-8)20-3/h5H,4H2,1-3H3,(H,15,16,17)
InChIKeyXVYJDYKGAAPCRU-UHFFFAOYSA-N
XLogP3.01
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.20
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-dimethoxyethyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine
CID 152140391
N-(2,2-dimethoxyethyl)-2-ethylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine
CID 167019980
5-bromo-N-ethyl-6-methyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine
CID 103476250
5-bromo-N-ethyl-6-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine
CID 103476251
5-bromo-6-methyl-N-propyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine
CID 103476252
5-bromo-6-methyl-N-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine
CID 103476253
5-bromo-2-chloro-N-(2,2-dimethoxyethyl)-6-methylpyrimidin-4-amine
CID 146482633
2-chloro-N-(2,2-dimethoxyethyl)-6-methyl-5-methylbromanuidylpyrimidin-4-amine
CID 164135832

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2,2-dimethoxyethyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 5-bromo-N-(2,2-dimethoxyethyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine (CID 146645523) is 5-bromo-N-(2,2-dimethoxyethyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-N-(2,2-dimethoxyethyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-N-(2,2-dimethoxyethyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine is COC(CNc1nc(SC)nc(C(F)(F)F)c1Br)OC.
What is the InChIKey of 5-bromo-N-(2,2-dimethoxyethyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is XVYJDYKGAAPCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrF3N3O2S/c1-18-5(19-2)4-15-8-6(11)7(10(12,13)14)16-9(17-8)20-3/h5H,4H2,1-3H3,(H,15,16,17).
What are the key properties of 5-bromo-N-(2,2-dimethoxyethyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine?
5-bromo-N-(2,2-dimethoxyethyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 376.20 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2,2-dimethoxyethyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 146645523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).