ethyl 4-[[6-(4-acetyl-5-methylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate

C20H21N5O3 — CID 7678152

IUPACethyl 4-[[6-(4-acetyl-5-methylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(-n3ncc(C(C)=O)c3C)nc(C)n2)cc1
InChIInChI=1S/C20H21N5O3/c1-5-28-20(27)15-6-8-16(9-7-15)24-18-10-19(23-14(4)22-18)25-12(2)17(11-21-25)13(3)26/h6-11H,5H2,1-4H3,(H,22,23,24)
InChIKeyYIEJQWMDJIVXKF-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.40
Rot. Bonds6

About ethyl 4-[[6-(4-acetyl-5-methylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate

ethyl 4-[[6-(4-acetyl-5-methylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 7678152) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is ethyl 4-[[6-(4-acetyl-5-methylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-(4-acetyl-5-methylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate
PubChem CID7678152
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Nameethyl 4-[[6-(4-acetyl-5-methylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(-n3ncc(C(C)=O)c3C)nc(C)n2)cc1
InChIInChI=1S/C20H21N5O3/c1-5-28-20(27)15-6-8-16(9-7-15)24-18-10-19(23-14(4)22-18)25-12(2)17(11-21-25)13(3)26/h6-11H,5H2,1-4H3,(H,22,23,24)
InChIKeyYIEJQWMDJIVXKF-UHFFFAOYSA-N
XLogP3.40
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[6-(4-acetyl-5-methylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112877726
1-[1-[6-(4-methoxyanilino)pyrimidin-4-yl]-5-methylpyrazol-4-yl]ethanone
CID 4972505
ethyl 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112872020
1-[4-[[6-(4-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112878488
1-[1-[6-(4-chloroanilino)pyrimidin-4-yl]-5-methylpyrazol-4-yl]ethanone
CID 4899452
1-[1-(6-anilinopyrimidin-4-yl)-5-methylpyrazol-4-yl]ethanone
CID 15944231
methyl 4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877592
ethyl 4-[[2-methyl-6-[(2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 112848178
ethyl 4-[[6-[3-(dimethylamino)propylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 109366834
methyl 4-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878805
ethyl 4-[(5-amino-4-methyl-2-pyridinyl)amino]benzoate
CID 82061056
methyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112877116

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(4-acetyl-5-methylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-(4-acetyl-5-methylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate (CID 7678152) is ethyl 4-[[6-(4-acetyl-5-methylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-(4-acetyl-5-methylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-(4-acetyl-5-methylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2cc(-n3ncc(C(C)=O)c3C)nc(C)n2)cc1.
What is the InChIKey of ethyl 4-[[6-(4-acetyl-5-methylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is YIEJQWMDJIVXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-5-28-20(27)15-6-8-16(9-7-15)24-18-10-19(23-14(4)22-18)25-12(2)17(11-21-25)13(3)26/h6-11H,5H2,1-4H3,(H,22,23,24).
What are the key properties of ethyl 4-[[6-(4-acetyl-5-methylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate?
ethyl 4-[[6-(4-acetyl-5-methylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate has a molecular weight of 379.42 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(4-acetyl-5-methylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 7678152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).