ethyl 2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate

C23H25N3O3S — CID 58775209

IUPACethyl 2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate
SMILESC=CCc1c(CC)nc(-c2ccsc2)nc1Nc1ccc(C(O)C(=O)OCC)cc1
InChIInChI=1S/C23H25N3O3S/c1-4-7-18-19(5-2)25-21(16-12-13-30-14-16)26-22(18)24-17-10-8-15(9-11-17)20(27)23(28)29-6-3/h4,8-14,20,27H,1,5-7H2,2-3H3,(H,24,25,26)
InChIKeyCBHPVRUBZXDLKE-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.84
Rot. Bonds9

About ethyl 2-[4-[(6-ethyl-5-prop-2-enyl-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 (PubChem CID 58775209) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is ethyl 2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate
PubChem CID58775209
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Nameethyl 2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate
SMILESC=CCc1c(CC)nc(-c2ccsc2)nc1Nc1ccc(C(O)C(=O)OCC)cc1
InChIInChI=1S/C23H25N3O3S/c1-4-7-18-19(5-2)25-21(16-12-13-30-14-16)26-22(18)24-17-10-8-15(9-11-17)20(27)23(28)29-6-3/h4,8-14,20,27H,1,5-7H2,2-3H3,(H,24,25,26)
InChIKeyCBHPVRUBZXDLKE-UHFFFAOYSA-N
XLogP4.84
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate with MolForge

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Related Compounds

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-ethoxy-2-[4-[(6-methyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetic acid
CID 58775311
ethyl 2-[4-[(5,6-diethyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetate
CID 58775466
2-[4-[(5,6-diethyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 58775487
2-ethoxy-2-[4-[[6-ethyl-5-prop-2-enyl-2-(4H-thiopyran-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid
CID 143331869
4-[[2-(4-bromothiophen-2-yl)-6-ethyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
CID 58775418
4-[[6-ethyl-5-prop-2-enyl-2-(5-propylthiophen-2-yl)pyrimidin-4-yl]amino]benzoic acid
CID 58775343
4-[[6-ethyl-2-[4-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
CID 58775292
4-[[6-ethyl-2-(5-methoxythiophen-3-yl)-5-prop-2-enylpyrimidin-4-yl]amino]-3-methoxybenzoic acid
CID 58775405
2-[4-[[5,6-diethyl-2-(5-ethylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[5-ethyl-2-(5-ethylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[2-(5-ethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 161244031
6-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]naphthalene-2-carboxylic acid
CID 58775395
4-[(2-phenyl-6-propan-2-yl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid
CID 54586989

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate?
The IUPAC name of ethyl 2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate (CID 58775209) is ethyl 2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate?
The canonical SMILES for ethyl 2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate is C=CCc1c(CC)nc(-c2ccsc2)nc1Nc1ccc(C(O)C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate?
The InChIKey is CBHPVRUBZXDLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-4-7-18-19(5-2)25-21(16-12-13-30-14-16)26-22(18)24-17-10-8-15(9-11-17)20(27)23(28)29-6-3/h4,8-14,20,27H,1,5-7H2,2-3H3,(H,24,25,26).
What are the key properties of ethyl 2-[4-[(6-ethyl-5-prop-2-enyl-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 has a molecular weight of 423.54 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate is sourced from PubChem (CID 58775209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).