3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine

C14H12FN3S — CID 55226709

IUPAC3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cc(CSc2ccncn2)ccc1F
InChIInChI=1S/C14H12FN3S/c15-13-4-3-11(8-12(13)2-1-6-16)9-19-14-5-7-17-10-18-14/h3-5,7-8,10H,6,9,16H2
InChIKeyDYKSVZOVJAUVNM-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.22
Rot. Bonds3

About 3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine

3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine (PubChem CID 55226709) has the molecular formula C14H12FN3S and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine
PubChem CID55226709
Molecular FormulaC14H12FN3S
Molecular Weight273.34 g/mol
Exact Mass273.07
IUPAC Name3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cc(CSc2ccncn2)ccc1F
InChIInChI=1S/C14H12FN3S/c15-13-4-3-11(8-12(13)2-1-6-16)9-19-14-5-7-17-10-18-14/h3-5,7-8,10H,6,9,16H2
InChIKeyDYKSVZOVJAUVNM-UHFFFAOYSA-N
XLogP2.22
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine (CID 55226709) is 3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine is NCC#Cc1cc(CSc2ccncn2)ccc1F.
What is the InChIKey of 3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine?
The InChIKey is DYKSVZOVJAUVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3S/c15-13-4-3-11(8-12(13)2-1-6-16)9-19-14-5-7-17-10-18-14/h3-5,7-8,10H,6,9,16H2.
What are the key properties of 3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine?
3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine has a molecular weight of 273.34 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 55226709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).