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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Related Compounds

4-(111C)methoxy-6-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)pyrimidin-2-amine
CID 168291294
N-(3-(benzyloxy)phenyl)-4-(thiazol-2-yl)pyrimidin-2-amine
CID 9925060
N-(4-(benzyloxy)phenyl)-4-(thiazol-2-yl)pyrimidin-2-amine
CID 9968856
6-[5-(difluoromethyl)thiophen-2-yl]-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 11567324
[2-(4-Methoxy-phenyl)-ethyl]-[2-methoxy-6-(5-pyrrolidin-1-ylmethyl-thiophen-2-yl)-pyrimidin-4-yl]-amine
CID 11718798
N-(3-methoxyphenyl)-4-thiophen-2-ylpyrimidin-2-amine
CID 14347091
(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene
CID 16739905
(16E)-11-ethylsulfonyl-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16739918
(9E)-15-(2-methoxyethoxy)-12-methyl-7-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene
CID 16739921
(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-26-thia-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene
CID 16750291
(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene
CID 16750306
4-(5-(3-Methoxybenzyl)-3-methylbenzo[b]thiophen-2-yl)pyrimidin-2-amine
CID 24740244

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).