(2-bromo-3-fluoro-4-pyrimidin-4-ylsulfanylphenyl)methanamine

C11H9BrFN3S — CID 107537590

IUPAC(2-bromo-3-fluoro-4-pyrimidin-4-ylsulfanylphenyl)methanamine
SMILESNCc1ccc(Sc2ccncn2)c(F)c1Br
InChIInChI=1S/C11H9BrFN3S/c12-10-7(5-14)1-2-8(11(10)13)17-9-3-4-15-6-16-9/h1-4,6H,5,14H2
InChIKeyIVQSAUNSZIYUAK-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.99
Rot. Bonds3

About (2-bromo-3-fluoro-4-pyrimidin-4-ylsulfanylphenyl)methanamine

(2-bromo-3-fluoro-4-pyrimidin-4-ylsulfanylphenyl)methanamine (PubChem CID 107537590) has the molecular formula C11H9BrFN3S and a molecular weight of 314.18 g/mol. Its IUPAC name is (2-bromo-3-fluoro-4-pyrimidin-4-ylsulfanylphenyl)methanamine.

Molecular Properties

Compound Name(2-bromo-3-fluoro-4-pyrimidin-4-ylsulfanylphenyl)methanamine
PubChem CID107537590
Molecular FormulaC11H9BrFN3S
Molecular Weight314.18 g/mol
Exact Mass312.97
IUPAC Name(2-bromo-3-fluoro-4-pyrimidin-4-ylsulfanylphenyl)methanamine
SMILESNCc1ccc(Sc2ccncn2)c(F)c1Br
InChIInChI=1S/C11H9BrFN3S/c12-10-7(5-14)1-2-8(11(10)13)17-9-3-4-15-6-16-9/h1-4,6H,5,14H2
InChIKeyIVQSAUNSZIYUAK-UHFFFAOYSA-N
XLogP2.99
TPSA51.80 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 ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-fluoro-4-pyrimidin-4-ylsulfanylphenyl)methanamine?
The IUPAC name of (2-bromo-3-fluoro-4-pyrimidin-4-ylsulfanylphenyl)methanamine (CID 107537590) is (2-bromo-3-fluoro-4-pyrimidin-4-ylsulfanylphenyl)methanamine.
What is the SMILES notation for (2-bromo-3-fluoro-4-pyrimidin-4-ylsulfanylphenyl)methanamine?
The canonical SMILES for (2-bromo-3-fluoro-4-pyrimidin-4-ylsulfanylphenyl)methanamine is NCc1ccc(Sc2ccncn2)c(F)c1Br.
What is the InChIKey of (2-bromo-3-fluoro-4-pyrimidin-4-ylsulfanylphenyl)methanamine?
The InChIKey is IVQSAUNSZIYUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFN3S/c12-10-7(5-14)1-2-8(11(10)13)17-9-3-4-15-6-16-9/h1-4,6H,5,14H2.
What are the key properties of (2-bromo-3-fluoro-4-pyrimidin-4-ylsulfanylphenyl)methanamine?
(2-bromo-3-fluoro-4-pyrimidin-4-ylsulfanylphenyl)methanamine has a molecular weight of 314.18 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-fluoro-4-pyrimidin-4-ylsulfanylphenyl)methanamine is sourced from PubChem (CID 107537590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).