ethyl 2-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate

C17H20N4O2 — CID 112883979

IUPACethyl 2-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nccc(N2CCCC2)n1
InChIInChI=1S/C17H20N4O2/c1-2-23-16(22)13-7-3-4-8-14(13)19-17-18-10-9-15(20-17)21-11-5-6-12-21/h3-4,7-10H,2,5-6,11-12H2,1H3,(H,18,19,20)
InChIKeyWLWFKWSQYVPDFN-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.00
Rot. Bonds5

About ethyl 2-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate

ethyl 2-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate (PubChem CID 112883979) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is ethyl 2-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate
PubChem CID112883979
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Nameethyl 2-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nccc(N2CCCC2)n1
InChIInChI=1S/C17H20N4O2/c1-2-23-16(22)13-7-3-4-8-14(13)19-17-18-10-9-15(20-17)21-11-5-6-12-21/h3-4,7-10H,2,5-6,11-12H2,1H3,(H,18,19,20)
InChIKeyWLWFKWSQYVPDFN-UHFFFAOYSA-N
XLogP3.00
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112888365
ethyl 4-[2-(2-chloroanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897922
4-(azepan-1-yl)-N-(2-ethoxyphenyl)pyrimidin-2-amine
CID 112901569
ethyl 2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate
CID 112868961
ethyl 2-[[4-[methyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109314366
ethyl 4-[2-(2-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897936
ethyl 2-[[5-(4-acetylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate
CID 112946991
ethyl 2-[[4-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109312862
ethyl 2-[[4-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109311613
ethyl 2-[[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112926149
1-[2-(2-ethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193987
ethyl 2-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903532

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate?
The IUPAC name of ethyl 2-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate (CID 112883979) is ethyl 2-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate.
What is the SMILES notation for ethyl 2-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate?
The canonical SMILES for ethyl 2-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate is CCOC(=O)c1ccccc1Nc1nccc(N2CCCC2)n1.
What is the InChIKey of ethyl 2-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate?
The InChIKey is WLWFKWSQYVPDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-2-23-16(22)13-7-3-4-8-14(13)19-17-18-10-9-15(20-17)21-11-5-6-12-21/h3-4,7-10H,2,5-6,11-12H2,1H3,(H,18,19,20).
What are the key properties of ethyl 2-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate?
ethyl 2-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate has a molecular weight of 312.37 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate is sourced from PubChem (CID 112883979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).