3-[3-(2-methoxypyrimidin-4-yl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine

C19H21N3O2S — CID 137372262

IUPAC3-[3-(2-methoxypyrimidin-4-yl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine
SMILESCNCCC(Oc1cccc(-c2ccnc(OC)n2)c1)c1cccs1
InChIInChI=1S/C19H21N3O2S/c1-20-10-9-17(18-7-4-12-25-18)24-15-6-3-5-14(13-15)16-8-11-21-19(22-16)23-2/h3-8,11-13,17,20H,9-10H2,1-2H3
InChIKeyJXWTUFVBAJJVJX-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.94
Rot. Bonds8

About 3-[3-(2-methoxypyrimidin-4-yl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine

3-[3-(2-methoxypyrimidin-4-yl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine (PubChem CID 137372262) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 3-[3-(2-methoxypyrimidin-4-yl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[3-(2-methoxypyrimidin-4-yl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine
PubChem CID137372262
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name3-[3-(2-methoxypyrimidin-4-yl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine
SMILESCNCCC(Oc1cccc(-c2ccnc(OC)n2)c1)c1cccs1
InChIInChI=1S/C19H21N3O2S/c1-20-10-9-17(18-7-4-12-25-18)24-15-6-3-5-14(13-15)16-8-11-21-19(22-16)23-2/h3-8,11-13,17,20H,9-10H2,1-2H3
InChIKeyJXWTUFVBAJJVJX-UHFFFAOYSA-N
XLogP3.94
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methoxypyrimidin-4-yl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine?
The IUPAC name of 3-[3-(2-methoxypyrimidin-4-yl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine (CID 137372262) is 3-[3-(2-methoxypyrimidin-4-yl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for 3-[3-(2-methoxypyrimidin-4-yl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine?
The canonical SMILES for 3-[3-(2-methoxypyrimidin-4-yl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine is CNCCC(Oc1cccc(-c2ccnc(OC)n2)c1)c1cccs1.
What is the InChIKey of 3-[3-(2-methoxypyrimidin-4-yl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine?
The InChIKey is JXWTUFVBAJJVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-20-10-9-17(18-7-4-12-25-18)24-15-6-3-5-14(13-15)16-8-11-21-19(22-16)23-2/h3-8,11-13,17,20H,9-10H2,1-2H3.
What are the key properties of 3-[3-(2-methoxypyrimidin-4-yl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine?
3-[3-(2-methoxypyrimidin-4-yl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine has a molecular weight of 355.46 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methoxypyrimidin-4-yl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 137372262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).