ethyl 2-[4-[(5,6-diethyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetate

C22H25N3O2S — CID 58775466

IUPACethyl 2-[4-[(5,6-diethyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Nc2nc(-c3ccsc3)nc(CC)c2CC)cc1
InChIInChI=1S/C22H25N3O2S/c1-4-18-19(5-2)24-21(16-11-12-28-14-16)25-22(18)23-17-9-7-15(8-10-17)13-20(26)27-6-3/h7-12,14H,4-6,13H2,1-3H3,(H,23,24,25)
InChIKeyTXPRPSVZCNUBBD-UHFFFAOYSA-N
MW395.53 g/mol
LogP5.18
Rot. Bonds8

About ethyl 2-[4-[(5,6-diethyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetate

ethyl 2-[4-[(5,6-diethyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetate (PubChem CID 58775466) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is ethyl 2-[4-[(5,6-diethyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(5,6-diethyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetate
PubChem CID58775466
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Nameethyl 2-[4-[(5,6-diethyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Nc2nc(-c3ccsc3)nc(CC)c2CC)cc1
InChIInChI=1S/C22H25N3O2S/c1-4-18-19(5-2)24-21(16-11-12-28-14-16)25-22(18)23-17-9-7-15(8-10-17)13-20(26)27-6-3/h7-12,14H,4-6,13H2,1-3H3,(H,23,24,25)
InChIKeyTXPRPSVZCNUBBD-UHFFFAOYSA-N
XLogP5.18
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.53
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(5,6-diethyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 58775487
ethyl 2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate
CID 58775209
ethyl 2-[4-[(5,6-diethyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;ethyl 2-[4-[(5-ethyl-6-methyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;ethyl 2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;2-[4-[(5-ethyl-6-methyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetic acid;2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetic acid;2-hydroxy-2-[4-[(6-methyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]acetic acid
CID 158492131
2-[4-[[2-(5-bromothiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 15950951
2-[4-[[2-(4,5-dimethylfuran-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58774922
2-[4-[[5,6-diethyl-2-[5-[(Z)-prop-1-enyl]thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 58774932
2-ethoxy-2-[4-[(6-methyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetic acid
CID 58775311
2-[4-[[2-(5-benzylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775358
4-[5-[4,5-diethyl-6-[4-(2-oxoethyl)anilino]pyrimidin-2-yl]thiophen-2-yl]benzoic acid
CID 143331766
ethyl 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate
CID 71625094
ethyl 2-[4-[[6-ethyl-2-(3-methylphenyl)pyrimidin-4-yl]amino]phenyl]acetate
CID 156544026
2-[4-[[2-(5-chlorothiophen-2-yl)-6-ethyl-5-(hydroxymethyl)pyrimidin-4-yl]amino]phenyl]acetic acid
CID 143331621

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(5,6-diethyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[(5,6-diethyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetate (CID 58775466) is ethyl 2-[4-[(5,6-diethyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[(5,6-diethyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[(5,6-diethyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetate is CCOC(=O)Cc1ccc(Nc2nc(-c3ccsc3)nc(CC)c2CC)cc1.
What is the InChIKey of ethyl 2-[4-[(5,6-diethyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetate?
The InChIKey is TXPRPSVZCNUBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-4-18-19(5-2)24-21(16-11-12-28-14-16)25-22(18)23-17-9-7-15(8-10-17)13-20(26)27-6-3/h7-12,14H,4-6,13H2,1-3H3,(H,23,24,25).
What are the key properties of ethyl 2-[4-[(5,6-diethyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetate?
ethyl 2-[4-[(5,6-diethyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetate has a molecular weight of 395.53 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(5,6-diethyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetate is sourced from PubChem (CID 58775466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).