[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorophenyl]methanamine

C14H16FN3S — CID 62304801

IUPAC[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorophenyl]methanamine
SMILESCc1cc(C)nc(SCc2cc(CN)ccc2F)n1
InChIInChI=1S/C14H16FN3S/c1-9-5-10(2)18-14(17-9)19-8-12-6-11(7-16)3-4-13(12)15/h3-6H,7-8,16H2,1-2H3
InChIKeyGHHOZVMDEZKRGW-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.98
Rot. Bonds4

About [3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorophenyl]methanamine

[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorophenyl]methanamine (PubChem CID 62304801) has the molecular formula C14H16FN3S and a molecular weight of 277.37 g/mol. Its IUPAC name is [3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorophenyl]methanamine.

Molecular Properties

Compound Name[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorophenyl]methanamine
PubChem CID62304801
Molecular FormulaC14H16FN3S
Molecular Weight277.37 g/mol
Exact Mass277.10
IUPAC Name[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorophenyl]methanamine
SMILESCc1cc(C)nc(SCc2cc(CN)ccc2F)n1
InChIInChI=1S/C14H16FN3S/c1-9-5-10(2)18-14(17-9)19-8-12-6-11(7-16)3-4-13(12)15/h3-6H,7-8,16H2,1-2H3
InChIKeyGHHOZVMDEZKRGW-UHFFFAOYSA-N
XLogP2.98
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorophenyl]methanamine?
The IUPAC name of [3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorophenyl]methanamine (CID 62304801) is [3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorophenyl]methanamine.
What is the SMILES notation for [3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorophenyl]methanamine?
The canonical SMILES for [3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorophenyl]methanamine is Cc1cc(C)nc(SCc2cc(CN)ccc2F)n1.
What is the InChIKey of [3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorophenyl]methanamine?
The InChIKey is GHHOZVMDEZKRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3S/c1-9-5-10(2)18-14(17-9)19-8-12-6-11(7-16)3-4-13(12)15/h3-6H,7-8,16H2,1-2H3.
What are the key properties of [3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorophenyl]methanamine?
[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorophenyl]methanamine has a molecular weight of 277.37 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorophenyl]methanamine is sourced from PubChem (CID 62304801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).