3-[5-[6-[2-(3,4-dimethylphenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one

C22H23N5O3S — CID 137278847

IUPAC3-[5-[6-[2-(3,4-dimethylphenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCCOc1cc(-c2cc(NCCc3ccc(C)c(C)c3)ncn2)sc1-c1noc(=O)[nH]1
InChIInChI=1S/C22H23N5O3S/c1-4-29-17-11-18(31-20(17)21-26-22(28)30-27-21)16-10-19(25-12-24-16)23-8-7-15-6-5-13(2)14(3)9-15/h5-6,9-12H,4,7-8H2,1-3H3,(H,23,24,25)(H,26,27,28)
InChIKeyRJMNOJSFWLQMDK-UHFFFAOYSA-N
MW437.53 g/mol
LogP4.22
Rot. Bonds8

About 3-[5-[6-[2-(3,4-dimethylphenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one

3-[5-[6-[2-(3,4-dimethylphenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 137278847) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 3-[5-[6-[2-(3,4-dimethylphenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[5-[6-[2-(3,4-dimethylphenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID137278847
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name3-[5-[6-[2-(3,4-dimethylphenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCCOc1cc(-c2cc(NCCc3ccc(C)c(C)c3)ncn2)sc1-c1noc(=O)[nH]1
InChIInChI=1S/C22H23N5O3S/c1-4-29-17-11-18(31-20(17)21-26-22(28)30-27-21)16-10-19(25-12-24-16)23-8-7-15-6-5-13(2)14(3)9-15/h5-6,9-12H,4,7-8H2,1-3H3,(H,23,24,25)(H,26,27,28)
InChIKeyRJMNOJSFWLQMDK-UHFFFAOYSA-N
XLogP4.22
TPSA105.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137278904
3-[5-[6-[2-(4-bromo-5-fluoro-2-methylphenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137278918
3-[3-ethoxy-5-[6-(2-quinolin-5-ylethylamino)pyrimidin-4-yl]thiophen-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137278795
3-[5-[4-[2-(4-bromophenyl)ethylamino]pyrimidin-2-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137278871
3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-1,2,4-oxadiazol-5-amine
CID 146624162
[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]urea
CID 135380225
3-[2-ethoxy-4-[6-[2-(6-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 137308164
5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N'-hydroxythiophene-2-carboximidamide
CID 157437008
6-(4-ethoxythiophen-2-yl)-N-[2-(4-fluorophenyl)ethyl]pyrimidin-4-amine
CID 175922408
5-[6-[2-(2,3-dimethylnaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
CID 146467092
3-ethoxy-5-[6-[2-(5-ethoxy-1,3-benzodioxol-4-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
CID 142473088
6-(4-ethoxythiophen-2-yl)-N-[2-(1H-indol-6-yl)ethyl]pyrimidin-4-amine
CID 175954499

Frequently Asked Questions

What is the IUPAC name of 3-[5-[6-[2-(3,4-dimethylphenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[5-[6-[2-(3,4-dimethylphenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one (CID 137278847) is 3-[5-[6-[2-(3,4-dimethylphenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[5-[6-[2-(3,4-dimethylphenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[5-[6-[2-(3,4-dimethylphenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one is CCOc1cc(-c2cc(NCCc3ccc(C)c(C)c3)ncn2)sc1-c1noc(=O)[nH]1.
What is the InChIKey of 3-[5-[6-[2-(3,4-dimethylphenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is RJMNOJSFWLQMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-4-29-17-11-18(31-20(17)21-26-22(28)30-27-21)16-10-19(25-12-24-16)23-8-7-15-6-5-13(2)14(3)9-15/h5-6,9-12H,4,7-8H2,1-3H3,(H,23,24,25)(H,26,27,28).
What are the key properties of 3-[5-[6-[2-(3,4-dimethylphenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one?
3-[5-[6-[2-(3,4-dimethylphenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 437.53 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[6-[2-(3,4-dimethylphenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137278847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).