ethyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]benzoate

C23H27N5O4 — CID 27656474

IUPACethyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2c(-n3nc(C)cc3C)nc(C)c(CC)c2=O)cc1
InChIInChI=1S/C23H27N5O4/c1-6-19-16(5)24-23(28-15(4)12-14(3)26-28)27(21(19)30)13-20(29)25-18-10-8-17(9-11-18)22(31)32-7-2/h8-12H,6-7,13H2,1-5H3,(H,25,29)
InChIKeyOZPHVTNLTMKRJZ-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.73
Rot. Bonds7

About ethyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]benzoate

ethyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]benzoate (PubChem CID 27656474) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is ethyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]benzoate
PubChem CID27656474
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Nameethyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2c(-n3nc(C)cc3C)nc(C)c(CC)c2=O)cc1
InChIInChI=1S/C23H27N5O4/c1-6-19-16(5)24-23(28-15(4)12-14(3)26-28)27(21(19)30)13-20(29)25-18-10-8-17(9-11-18)22(31)32-7-2/h8-12H,6-7,13H2,1-5H3,(H,25,29)
InChIKeyOZPHVTNLTMKRJZ-UHFFFAOYSA-N
XLogP2.73
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 41107069
2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 27656488
ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]acetate
CID 27656460
ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22586479
2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 22586478
N-(4-acetamidophenyl)-2-[2-(3,5-dimethylpyrazol-1-yl)-4,5-dimethyl-6-oxopyrimidin-1-yl]acetamide
CID 7588260
ethyl 4-[[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate
CID 7748899
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,5-dimethylpyrazol-1-yl)-4,5-dimethyl-6-oxopyrimidin-1-yl]acetamide
CID 7386728
N-(4-acetylphenyl)-2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]acetamide
CID 7588341
ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]acetyl]amino]benzoate
CID 18572112
ethyl 4-[[2-(4-ethyl-2-morpholin-4-yl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate
CID 91903965
ethyl 4-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]benzoate
CID 40540953

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]benzoate (CID 27656474) is ethyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2c(-n3nc(C)cc3C)nc(C)c(CC)c2=O)cc1.
What is the InChIKey of ethyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]benzoate?
The InChIKey is OZPHVTNLTMKRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-6-19-16(5)24-23(28-15(4)12-14(3)26-28)27(21(19)30)13-20(29)25-18-10-8-17(9-11-18)22(31)32-7-2/h8-12H,6-7,13H2,1-5H3,(H,25,29).
What are the key properties of ethyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]benzoate has a molecular weight of 437.50 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 27656474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).