N-(5-bromo-4-fluoro-2-methylphenyl)-6-hydrazinyl-2-methylsulfanylpyrimidin-4-amine

C12H13BrFN5S — CID 107594496

IUPACN-(5-bromo-4-fluoro-2-methylphenyl)-6-hydrazinyl-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(NN)cc(Nc2cc(Br)c(F)cc2C)n1
InChIInChI=1S/C12H13BrFN5S/c1-6-3-8(14)7(13)4-9(6)16-10-5-11(19-15)18-12(17-10)20-2/h3-5H,15H2,1-2H3,(H2,16,17,18,19)
InChIKeyOVBMLQRDZKYELA-UHFFFAOYSA-N
MW358.24 g/mol
LogP3.44
Rot. Bonds4

About N-(5-bromo-4-fluoro-2-methylphenyl)-6-hydrazinyl-2-methylsulfanylpyrimidin-4-amine

N-(5-bromo-4-fluoro-2-methylphenyl)-6-hydrazinyl-2-methylsulfanylpyrimidin-4-amine (PubChem CID 107594496) has the molecular formula C12H13BrFN5S and a molecular weight of 358.24 g/mol. Its IUPAC name is N-(5-bromo-4-fluoro-2-methylphenyl)-6-hydrazinyl-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(5-bromo-4-fluoro-2-methylphenyl)-6-hydrazinyl-2-methylsulfanylpyrimidin-4-amine
PubChem CID107594496
Molecular FormulaC12H13BrFN5S
Molecular Weight358.24 g/mol
Exact Mass357.01
IUPAC NameN-(5-bromo-4-fluoro-2-methylphenyl)-6-hydrazinyl-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(NN)cc(Nc2cc(Br)c(F)cc2C)n1
InChIInChI=1S/C12H13BrFN5S/c1-6-3-8(14)7(13)4-9(6)16-10-5-11(19-15)18-12(17-10)20-2/h3-5H,15H2,1-2H3,(H2,16,17,18,19)
InChIKeyOVBMLQRDZKYELA-UHFFFAOYSA-N
XLogP3.44
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-(5-bromo-4-fluoro-2-methylphenyl)-6-hydrazinylpyrimidine-2,4-diamine
CID 107594483
N-(2-fluoro-5-methylphenyl)-6-hydrazinyl-2-methylsulfanylpyrimidin-4-amine
CID 80920038
N-(5-chloro-2-fluorophenyl)-6-hydrazinyl-2-methylsulfanylpyrimidin-4-amine
CID 80906036
(5-bromo-4-fluoro-2-methylphenyl)hydrazine;ethane
CID 156888399
N-(5-bromo-2,4-difluorophenyl)-2-cyclopropyl-6-hydrazinylpyrimidin-4-amine
CID 102855651
3-bromo-4-[(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)amino]benzonitrile
CID 107795536
N-(5-bromo-2,4-difluorophenyl)-6-hydrazinylpyrazin-2-amine
CID 102855667
N-(5-bromo-4-fluoro-2-methylphenyl)-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine
CID 107593354
N-(3,5-dichlorophenyl)-6-hydrazinyl-2-methylsulfanylpyrimidin-4-amine
CID 80927041
N-(5-bromo-4-fluoro-2-methylphenyl)-2,3,5,6-tetrafluoropyridin-4-amine
CID 107593334
1-N-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)-2-N,2-N-dimethylbenzene-1,2-diamine
CID 106761138
N-(4-bromo-3-chlorophenyl)-6-hydrazinyl-2-methylsulfanylpyrimidin-4-amine
CID 107617990

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4-fluoro-2-methylphenyl)-6-hydrazinyl-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of N-(5-bromo-4-fluoro-2-methylphenyl)-6-hydrazinyl-2-methylsulfanylpyrimidin-4-amine (CID 107594496) is N-(5-bromo-4-fluoro-2-methylphenyl)-6-hydrazinyl-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for N-(5-bromo-4-fluoro-2-methylphenyl)-6-hydrazinyl-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for N-(5-bromo-4-fluoro-2-methylphenyl)-6-hydrazinyl-2-methylsulfanylpyrimidin-4-amine is CSc1nc(NN)cc(Nc2cc(Br)c(F)cc2C)n1.
What is the InChIKey of N-(5-bromo-4-fluoro-2-methylphenyl)-6-hydrazinyl-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is OVBMLQRDZKYELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN5S/c1-6-3-8(14)7(13)4-9(6)16-10-5-11(19-15)18-12(17-10)20-2/h3-5H,15H2,1-2H3,(H2,16,17,18,19).
What are the key properties of N-(5-bromo-4-fluoro-2-methylphenyl)-6-hydrazinyl-2-methylsulfanylpyrimidin-4-amine?
N-(5-bromo-4-fluoro-2-methylphenyl)-6-hydrazinyl-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 358.24 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-4-fluoro-2-methylphenyl)-6-hydrazinyl-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 107594496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).