ethyl 4-[[2-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate

C21H28N4O2 — CID 112926026

IUPACethyl 4-[[2-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(C)nc(N3CCCCC3CC)n2)cc1
InChIInChI=1S/C21H28N4O2/c1-4-18-8-6-7-13-25(18)21-22-15(3)14-19(24-21)23-17-11-9-16(10-12-17)20(26)27-5-2/h9-12,14,18H,4-8,13H2,1-3H3,(H,22,23,24)
InChIKeyJMGPSRKMEKZKFP-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.47
Rot. Bonds6

About ethyl 4-[[2-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate

ethyl 4-[[2-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 112926026) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is ethyl 4-[[2-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate
PubChem CID112926026
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Nameethyl 4-[[2-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(C)nc(N3CCCCC3CC)n2)cc1
InChIInChI=1S/C21H28N4O2/c1-4-18-8-6-7-13-25(18)21-22-15(3)14-19(24-21)23-17-11-9-16(10-12-17)20(26)27-5-2/h9-12,14,18H,4-8,13H2,1-3H3,(H,22,23,24)
InChIKeyJMGPSRKMEKZKFP-UHFFFAOYSA-N
XLogP4.47
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(4-chlorophenyl)-2-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-4-amine
CID 112925978
2-(2-ethylpiperidin-1-yl)-6-methyl-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine
CID 112925995
ethyl 4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
CID 659609
1-[4-[[6-(2-ethylpiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112876501
ethyl 4-[[5-(2-ethylpiperidine-1-carbonyl)-2-pyridinyl]amino]benzoate
CID 109161686
ethyl 4-[[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112907661
N-(2,4-dimethylphenyl)-2-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-4-amine
CID 112925963
ethyl 4-[2-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112923280
N-(4-chloro-2-methylphenyl)-2-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-4-amine
CID 112925981
ethyl 6-(2-ethylpiperidin-1-yl)pyridine-3-carboxylate
CID 103613521
ethyl 3-amino-4-[(2R)-2-ethylpiperidin-1-yl]benzoate
CID 86319026
2-(2-ethylpiperidin-1-yl)-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109333798

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate (CID 112926026) is ethyl 4-[[2-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2cc(C)nc(N3CCCCC3CC)n2)cc1.
What is the InChIKey of ethyl 4-[[2-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is JMGPSRKMEKZKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-4-18-8-6-7-13-25(18)21-22-15(3)14-19(24-21)23-17-11-9-16(10-12-17)20(26)27-5-2/h9-12,14,18H,4-8,13H2,1-3H3,(H,22,23,24).
What are the key properties of ethyl 4-[[2-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate?
ethyl 4-[[2-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate has a molecular weight of 368.48 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112926026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).