ethyl 2-[[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate

C19H25N5O2 — CID 112888365

IUPACethyl 2-[[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nccc(N2CCN(CC)CC2)n1
InChIInChI=1S/C19H25N5O2/c1-3-23-11-13-24(14-12-23)17-9-10-20-19(22-17)21-16-8-6-5-7-15(16)18(25)26-4-2/h5-10H,3-4,11-14H2,1-2H3,(H,20,21,22)
InChIKeyTUEZWKKPRSDZTD-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.54
Rot. Bonds6

About ethyl 2-[[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate

ethyl 2-[[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate (PubChem CID 112888365) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is ethyl 2-[[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
PubChem CID112888365
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Nameethyl 2-[[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nccc(N2CCN(CC)CC2)n1
InChIInChI=1S/C19H25N5O2/c1-3-23-11-13-24(14-12-23)17-9-10-20-19(22-17)21-16-8-6-5-7-15(16)18(25)26-4-2/h5-10H,3-4,11-14H2,1-2H3,(H,20,21,22)
InChIKeyTUEZWKKPRSDZTD-UHFFFAOYSA-N
XLogP2.54
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate
CID 112883979
N-(2-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)pyrimidin-2-amine
CID 112888309
ethyl 2-[[2-(4-ethylpiperazin-1-yl)pyridine-4-carbonyl]amino]benzoate
CID 109168819
4-(4-ethylpiperazin-1-yl)-N-(2-phenoxyphenyl)pyrimidin-2-amine
CID 112888352
ethyl 4-[2-(2-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897936
ethyl 4-[2-(2-chloroanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897922
ethyl 2-[[5-(4-acetylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate
CID 112946991
ethyl 2-[[4-[methyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109314366
N-(2,5-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrimidin-2-amine
CID 112888275
1-[4-[[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112888321
4-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine
CID 112888270
1-[4-[2-(2-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888867

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate (CID 112888365) is ethyl 2-[[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1nccc(N2CCN(CC)CC2)n1.
What is the InChIKey of ethyl 2-[[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate?
The InChIKey is TUEZWKKPRSDZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-3-23-11-13-24(14-12-23)17-9-10-20-19(22-17)21-16-8-6-5-7-15(16)18(25)26-4-2/h5-10H,3-4,11-14H2,1-2H3,(H,20,21,22).
What are the key properties of ethyl 2-[[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate?
ethyl 2-[[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate has a molecular weight of 355.44 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112888365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).