ethyl 4-[[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate

C19H26N6O3 — CID 19140626

IUPACethyl 4-[[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc(N3CCN(CCO)CC3)c2N)cc1
InChIInChI=1S/C19H26N6O3/c1-2-28-19(27)14-3-5-15(6-4-14)23-17-16(20)18(22-13-21-17)25-9-7-24(8-10-25)11-12-26/h3-6,13,26H,2,7-12,20H2,1H3,(H,21,22,23)
InChIKeyUIJMVGUTRGOCRQ-UHFFFAOYSA-N
MW386.46 g/mol
LogP1.09
Rot. Bonds7

About ethyl 4-[[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate

ethyl 4-[[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate (PubChem CID 19140626) has the molecular formula C19H26N6O3 and a molecular weight of 386.46 g/mol. Its IUPAC name is ethyl 4-[[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate
PubChem CID19140626
Molecular FormulaC19H26N6O3
Molecular Weight386.46 g/mol
Exact Mass386.21
IUPAC Nameethyl 4-[[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc(N3CCN(CCO)CC3)c2N)cc1
InChIInChI=1S/C19H26N6O3/c1-2-28-19(27)14-3-5-15(6-4-14)23-17-16(20)18(22-13-21-17)25-9-7-24(8-10-25)11-12-26/h3-6,13,26H,2,7-12,20H2,1H3,(H,21,22,23)
InChIKeyUIJMVGUTRGOCRQ-UHFFFAOYSA-N
XLogP1.09
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[5-amino-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19146406
2-[4-[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 19140732
ethyl 3-[[5-amino-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19138472
ethyl 4-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19139956
ethyl 4-[[5-amino-6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 19144025
ethyl 4-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 19149279
ethyl 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]benzoate
CID 19146384
2-[4-[5-amino-6-(2,4-dimethylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 19140604
ethyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate
CID 141462243
2-[4-(5-amino-6-hydrazinylpyrimidin-4-yl)piperazin-1-yl]ethanol
CID 19140663
methyl 4-[[5-amino-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate
CID 19149457
ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate (CID 19140626) is ethyl 4-[[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ncnc(N3CCN(CCO)CC3)c2N)cc1.
What is the InChIKey of ethyl 4-[[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate?
The InChIKey is UIJMVGUTRGOCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3/c1-2-28-19(27)14-3-5-15(6-4-14)23-17-16(20)18(22-13-21-17)25-9-7-24(8-10-25)11-12-26/h3-6,13,26H,2,7-12,20H2,1H3,(H,21,22,23).
What are the key properties of ethyl 4-[[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate?
ethyl 4-[[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate has a molecular weight of 386.46 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19140626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).