N-(3-bromo-5-methylsulfanylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine

C12H9BrF3N3S — CID 139397128

IUPACN-(3-bromo-5-methylsulfanylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCSc1cc(Br)cc(Nc2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C12H9BrF3N3S/c1-20-9-5-7(13)4-8(6-9)18-11-17-3-2-10(19-11)12(14,15)16/h2-6H,1H3,(H,17,18,19)
InChIKeyQCHRPXUBXUZQPA-UHFFFAOYSA-N
MW364.19 g/mol
LogP4.72
Rot. Bonds3

About N-(3-bromo-5-methylsulfanylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine

N-(3-bromo-5-methylsulfanylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 139397128) has the molecular formula C12H9BrF3N3S and a molecular weight of 364.19 g/mol. Its IUPAC name is N-(3-bromo-5-methylsulfanylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-bromo-5-methylsulfanylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID139397128
Molecular FormulaC12H9BrF3N3S
Molecular Weight364.19 g/mol
Exact Mass362.97
IUPAC NameN-(3-bromo-5-methylsulfanylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCSc1cc(Br)cc(Nc2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C12H9BrF3N3S/c1-20-9-5-7(13)4-8(6-9)18-11-17-3-2-10(19-11)12(14,15)16/h2-6H,1H3,(H,17,18,19)
InChIKeyQCHRPXUBXUZQPA-UHFFFAOYSA-N
XLogP4.72
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-methylsulfanylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-(3-bromo-5-methylsulfanylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine (CID 139397128) is N-(3-bromo-5-methylsulfanylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(3-bromo-5-methylsulfanylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-(3-bromo-5-methylsulfanylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine is CSc1cc(Br)cc(Nc2nccc(C(F)(F)F)n2)c1.
What is the InChIKey of N-(3-bromo-5-methylsulfanylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is QCHRPXUBXUZQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3N3S/c1-20-9-5-7(13)4-8(6-9)18-11-17-3-2-10(19-11)12(14,15)16/h2-6H,1H3,(H,17,18,19).
What are the key properties of N-(3-bromo-5-methylsulfanylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine?
N-(3-bromo-5-methylsulfanylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 364.19 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-methylsulfanylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 139397128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).