4-[1-(3-fluorophenyl)sulfanylethyl]pyrimidin-2-amine

C12H12FN3S — CID 67255332

IUPAC4-[1-(3-fluorophenyl)sulfanylethyl]pyrimidin-2-amine
SMILESCC(Sc1cccc(F)c1)c1ccnc(N)n1
InChIInChI=1S/C12H12FN3S/c1-8(11-5-6-15-12(14)16-11)17-10-4-2-3-9(13)7-10/h2-8H,1H3,(H2,14,15,16)
InChIKeyQJAJQCXBDVBSJV-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.05
Rot. Bonds3

About 4-[1-(3-fluorophenyl)sulfanylethyl]pyrimidin-2-amine

4-[1-(3-fluorophenyl)sulfanylethyl]pyrimidin-2-amine (PubChem CID 67255332) has the molecular formula C12H12FN3S and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-[1-(3-fluorophenyl)sulfanylethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(3-fluorophenyl)sulfanylethyl]pyrimidin-2-amine
PubChem CID67255332
Molecular FormulaC12H12FN3S
Molecular Weight249.31 g/mol
Exact Mass249.07
IUPAC Name4-[1-(3-fluorophenyl)sulfanylethyl]pyrimidin-2-amine
SMILESCC(Sc1cccc(F)c1)c1ccnc(N)n1
InChIInChI=1S/C12H12FN3S/c1-8(11-5-6-15-12(14)16-11)17-10-4-2-3-9(13)7-10/h2-8H,1H3,(H2,14,15,16)
InChIKeyQJAJQCXBDVBSJV-UHFFFAOYSA-N
XLogP3.05
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-fluorophenyl)sulfanylethyl]pyrimidin-2-amine?
The IUPAC name of 4-[1-(3-fluorophenyl)sulfanylethyl]pyrimidin-2-amine (CID 67255332) is 4-[1-(3-fluorophenyl)sulfanylethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(3-fluorophenyl)sulfanylethyl]pyrimidin-2-amine?
The canonical SMILES for 4-[1-(3-fluorophenyl)sulfanylethyl]pyrimidin-2-amine is CC(Sc1cccc(F)c1)c1ccnc(N)n1.
What is the InChIKey of 4-[1-(3-fluorophenyl)sulfanylethyl]pyrimidin-2-amine?
The InChIKey is QJAJQCXBDVBSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3S/c1-8(11-5-6-15-12(14)16-11)17-10-4-2-3-9(13)7-10/h2-8H,1H3,(H2,14,15,16).
What are the key properties of 4-[1-(3-fluorophenyl)sulfanylethyl]pyrimidin-2-amine?
4-[1-(3-fluorophenyl)sulfanylethyl]pyrimidin-2-amine has a molecular weight of 249.31 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-fluorophenyl)sulfanylethyl]pyrimidin-2-amine is sourced from PubChem (CID 67255332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).