ethyl 4-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate

C19H25N5O2 — CID 112858175

IUPACethyl 4-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(N3CCN(CC)CC3)ncn2)cc1
InChIInChI=1S/C19H25N5O2/c1-3-23-9-11-24(12-10-23)18-13-17(20-14-21-18)22-16-7-5-15(6-8-16)19(25)26-4-2/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,20,21,22)
InChIKeyJQWDVRJIMOUALU-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.54
Rot. Bonds6

About ethyl 4-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate

ethyl 4-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate (PubChem CID 112858175) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is ethyl 4-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
PubChem CID112858175
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Nameethyl 4-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(N3CCN(CC)CC3)ncn2)cc1
InChIInChI=1S/C19H25N5O2/c1-3-23-9-11-24(12-10-23)18-13-17(20-14-21-18)22-16-7-5-15(6-8-16)19(25)26-4-2/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,20,21,22)
InChIKeyJQWDVRJIMOUALU-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

Analyze ethyl 4-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[6-(4-acetylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112862989
ethyl 4-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112867089
ethyl 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoate
CID 122281743
methyl 4-chloro-3-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 112858153
methyl 4-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
CID 112857139
1-[4-[6-(4-ethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858484
ethyl 4-[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112866544
ethyl 4-[[6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865962
ethyl 4-[[6-(2-hydroxyethylamino)pyrimidin-4-yl]amino]benzoate
CID 53259305
ethyl 4-[[6-(diethylamino)pyrimidin-4-yl]amino]benzoate
CID 112863541
3-[[6-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113193085
ethyl 4-[[6-(azepan-1-yl)pyrimidine-4-carbonyl]amino]benzoate
CID 109355569

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate (CID 112858175) is ethyl 4-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2cc(N3CCN(CC)CC3)ncn2)cc1.
What is the InChIKey of ethyl 4-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is JQWDVRJIMOUALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-3-23-9-11-24(12-10-23)18-13-17(20-14-21-18)22-16-7-5-15(6-8-16)19(25)26-4-2/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,20,21,22).
What are the key properties of ethyl 4-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate?
ethyl 4-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-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 4-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112858175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).