ethyl 3-[[1-(4-methylpyrimidin-2-yl)piperidine-4-carbonyl]amino]benzoate

C20H24N4O3 — CID 53102105

IUPACethyl 3-[[1-(4-methylpyrimidin-2-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2CCN(c3nccc(C)n3)CC2)c1
InChIInChI=1S/C20H24N4O3/c1-3-27-19(26)16-5-4-6-17(13-16)23-18(25)15-8-11-24(12-9-15)20-21-10-7-14(2)22-20/h4-7,10,13,15H,3,8-9,11-12H2,1-2H3,(H,23,25)
InChIKeyUEYSPEVGFLUANB-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.82
Rot. Bonds5

About ethyl 3-[[1-(4-methylpyrimidin-2-yl)piperidine-4-carbonyl]amino]benzoate

ethyl 3-[[1-(4-methylpyrimidin-2-yl)piperidine-4-carbonyl]amino]benzoate (PubChem CID 53102105) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is ethyl 3-[[1-(4-methylpyrimidin-2-yl)piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[1-(4-methylpyrimidin-2-yl)piperidine-4-carbonyl]amino]benzoate
PubChem CID53102105
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Nameethyl 3-[[1-(4-methylpyrimidin-2-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2CCN(c3nccc(C)n3)CC2)c1
InChIInChI=1S/C20H24N4O3/c1-3-27-19(26)16-5-4-6-17(13-16)23-18(25)15-8-11-24(12-9-15)20-21-10-7-14(2)22-20/h4-7,10,13,15H,3,8-9,11-12H2,1-2H3,(H,23,25)
InChIKeyUEYSPEVGFLUANB-UHFFFAOYSA-N
XLogP2.82
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-(4-methylpyrimidin-2-yl)piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[1-(4-methylpyrimidin-2-yl)piperidine-4-carbonyl]amino]benzoate (CID 53102105) is ethyl 3-[[1-(4-methylpyrimidin-2-yl)piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[1-(4-methylpyrimidin-2-yl)piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[1-(4-methylpyrimidin-2-yl)piperidine-4-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)C2CCN(c3nccc(C)n3)CC2)c1.
What is the InChIKey of ethyl 3-[[1-(4-methylpyrimidin-2-yl)piperidine-4-carbonyl]amino]benzoate?
The InChIKey is UEYSPEVGFLUANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-3-27-19(26)16-5-4-6-17(13-16)23-18(25)15-8-11-24(12-9-15)20-21-10-7-14(2)22-20/h4-7,10,13,15H,3,8-9,11-12H2,1-2H3,(H,23,25).
What are the key properties of ethyl 3-[[1-(4-methylpyrimidin-2-yl)piperidine-4-carbonyl]amino]benzoate?
ethyl 3-[[1-(4-methylpyrimidin-2-yl)piperidine-4-carbonyl]amino]benzoate has a molecular weight of 368.44 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-(4-methylpyrimidin-2-yl)piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 53102105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).