5-[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]pyrimidin-2-amine

C17H14FN3S — CID 144679120

IUPAC5-[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]pyrimidin-2-amine
SMILESCSc1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C17H14FN3S/c1-22-16-5-3-2-4-14(16)11-6-7-13(15(18)8-11)12-9-20-17(19)21-10-12/h2-10H,1H3,(H2,19,20,21)
InChIKeyKQGQLGLZLVITLU-UHFFFAOYSA-N
MW311.39 g/mol
LogP4.25
Rot. Bonds3

About 5-[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]pyrimidin-2-amine

5-[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]pyrimidin-2-amine (PubChem CID 144679120) has the molecular formula C17H14FN3S and a molecular weight of 311.39 g/mol. Its IUPAC name is 5-[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]pyrimidin-2-amine
PubChem CID144679120
Molecular FormulaC17H14FN3S
Molecular Weight311.39 g/mol
Exact Mass311.09
IUPAC Name5-[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]pyrimidin-2-amine
SMILESCSc1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C17H14FN3S/c1-22-16-5-3-2-4-14(16)11-6-7-13(15(18)8-11)12-9-20-17(19)21-10-12/h2-10H,1H3,(H2,19,20,21)
InChIKeyKQGQLGLZLVITLU-UHFFFAOYSA-N
XLogP4.25
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 5-[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]pyrimidin-2-amine (CID 144679120) is 5-[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]pyrimidin-2-amine is CSc1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1.
What is the InChIKey of 5-[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]pyrimidin-2-amine?
The InChIKey is KQGQLGLZLVITLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3S/c1-22-16-5-3-2-4-14(16)11-6-7-13(15(18)8-11)12-9-20-17(19)21-10-12/h2-10H,1H3,(H2,19,20,21).
What are the key properties of 5-[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]pyrimidin-2-amine?
5-[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]pyrimidin-2-amine has a molecular weight of 311.39 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 144679120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).