5-bromo-4-(2-fluorophenyl)sulfanyl-N-methylpyrimidin-2-amine

C11H9BrFN3S — CID 80884178

IUPAC5-bromo-4-(2-fluorophenyl)sulfanyl-N-methylpyrimidin-2-amine
SMILESCNc1ncc(Br)c(Sc2ccccc2F)n1
InChIInChI=1S/C11H9BrFN3S/c1-14-11-15-6-7(12)10(16-11)17-9-5-3-2-4-8(9)13/h2-6H,1H3,(H,14,15,16)
InChIKeySPNHEVCRYQUACJ-UHFFFAOYSA-N
MW314.18 g/mol
LogP3.57
Rot. Bonds3

About 5-bromo-4-(2-fluorophenyl)sulfanyl-N-methylpyrimidin-2-amine

5-bromo-4-(2-fluorophenyl)sulfanyl-N-methylpyrimidin-2-amine (PubChem CID 80884178) has the molecular formula C11H9BrFN3S and a molecular weight of 314.18 g/mol. Its IUPAC name is 5-bromo-4-(2-fluorophenyl)sulfanyl-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-4-(2-fluorophenyl)sulfanyl-N-methylpyrimidin-2-amine
PubChem CID80884178
Molecular FormulaC11H9BrFN3S
Molecular Weight314.18 g/mol
Exact Mass312.97
IUPAC Name5-bromo-4-(2-fluorophenyl)sulfanyl-N-methylpyrimidin-2-amine
SMILESCNc1ncc(Br)c(Sc2ccccc2F)n1
InChIInChI=1S/C11H9BrFN3S/c1-14-11-15-6-7(12)10(16-11)17-9-5-3-2-4-8(9)13/h2-6H,1H3,(H,14,15,16)
InChIKeySPNHEVCRYQUACJ-UHFFFAOYSA-N
XLogP3.57
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2-fluorophenyl)sulfanyl-N-methylpyrimidin-2-amine?
The IUPAC name of 5-bromo-4-(2-fluorophenyl)sulfanyl-N-methylpyrimidin-2-amine (CID 80884178) is 5-bromo-4-(2-fluorophenyl)sulfanyl-N-methylpyrimidin-2-amine.
What is the SMILES notation for 5-bromo-4-(2-fluorophenyl)sulfanyl-N-methylpyrimidin-2-amine?
The canonical SMILES for 5-bromo-4-(2-fluorophenyl)sulfanyl-N-methylpyrimidin-2-amine is CNc1ncc(Br)c(Sc2ccccc2F)n1.
What is the InChIKey of 5-bromo-4-(2-fluorophenyl)sulfanyl-N-methylpyrimidin-2-amine?
The InChIKey is SPNHEVCRYQUACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFN3S/c1-14-11-15-6-7(12)10(16-11)17-9-5-3-2-4-8(9)13/h2-6H,1H3,(H,14,15,16).
What are the key properties of 5-bromo-4-(2-fluorophenyl)sulfanyl-N-methylpyrimidin-2-amine?
5-bromo-4-(2-fluorophenyl)sulfanyl-N-methylpyrimidin-2-amine has a molecular weight of 314.18 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2-fluorophenyl)sulfanyl-N-methylpyrimidin-2-amine is sourced from PubChem (CID 80884178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).