2-[2-[(4-fluorophenyl)sulfanylmethyl]-6-methylpyrimidin-4-yl]ethanamine

C14H16FN3S — CID 66066519

IUPAC2-[2-[(4-fluorophenyl)sulfanylmethyl]-6-methylpyrimidin-4-yl]ethanamine
SMILESCc1cc(CCN)nc(CSc2ccc(F)cc2)n1
InChIInChI=1S/C14H16FN3S/c1-10-8-12(6-7-16)18-14(17-10)9-19-13-4-2-11(15)3-5-13/h2-5,8H,6-7,9,16H2,1H3
InChIKeyJSFAQTUCOKLUGG-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.72
Rot. Bonds5

About 2-[2-[(4-fluorophenyl)sulfanylmethyl]-6-methylpyrimidin-4-yl]ethanamine

2-[2-[(4-fluorophenyl)sulfanylmethyl]-6-methylpyrimidin-4-yl]ethanamine (PubChem CID 66066519) has the molecular formula C14H16FN3S and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)sulfanylmethyl]-6-methylpyrimidin-4-yl]ethanamine.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)sulfanylmethyl]-6-methylpyrimidin-4-yl]ethanamine
PubChem CID66066519
Molecular FormulaC14H16FN3S
Molecular Weight277.37 g/mol
Exact Mass277.10
IUPAC Name2-[2-[(4-fluorophenyl)sulfanylmethyl]-6-methylpyrimidin-4-yl]ethanamine
SMILESCc1cc(CCN)nc(CSc2ccc(F)cc2)n1
InChIInChI=1S/C14H16FN3S/c1-10-8-12(6-7-16)18-14(17-10)9-19-13-4-2-11(15)3-5-13/h2-5,8H,6-7,9,16H2,1H3
InChIKeyJSFAQTUCOKLUGG-UHFFFAOYSA-N
XLogP2.72
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)sulfanylmethyl]-6-methylpyrimidin-4-yl]ethanamine?
The IUPAC name of 2-[2-[(4-fluorophenyl)sulfanylmethyl]-6-methylpyrimidin-4-yl]ethanamine (CID 66066519) is 2-[2-[(4-fluorophenyl)sulfanylmethyl]-6-methylpyrimidin-4-yl]ethanamine.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)sulfanylmethyl]-6-methylpyrimidin-4-yl]ethanamine?
The canonical SMILES for 2-[2-[(4-fluorophenyl)sulfanylmethyl]-6-methylpyrimidin-4-yl]ethanamine is Cc1cc(CCN)nc(CSc2ccc(F)cc2)n1.
What is the InChIKey of 2-[2-[(4-fluorophenyl)sulfanylmethyl]-6-methylpyrimidin-4-yl]ethanamine?
The InChIKey is JSFAQTUCOKLUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3S/c1-10-8-12(6-7-16)18-14(17-10)9-19-13-4-2-11(15)3-5-13/h2-5,8H,6-7,9,16H2,1H3.
What are the key properties of 2-[2-[(4-fluorophenyl)sulfanylmethyl]-6-methylpyrimidin-4-yl]ethanamine?
2-[2-[(4-fluorophenyl)sulfanylmethyl]-6-methylpyrimidin-4-yl]ethanamine has a molecular weight of 277.37 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)sulfanylmethyl]-6-methylpyrimidin-4-yl]ethanamine is sourced from PubChem (CID 66066519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).