ethyl 2-[[4-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate

C20H24N4O3 — CID 109312862

IUPACethyl 2-[[4-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nccc(C(=O)N2CCCC(C)C2)n1
InChIInChI=1S/C20H24N4O3/c1-3-27-19(26)15-8-4-5-9-16(15)22-20-21-11-10-17(23-20)18(25)24-12-6-7-14(2)13-24/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3,(H,21,22,23)
InChIKeyDDWGGXNTEBVZDL-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.27
Rot. Bonds5

About ethyl 2-[[4-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate

ethyl 2-[[4-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate (PubChem CID 109312862) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is ethyl 2-[[4-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
PubChem CID109312862
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Nameethyl 2-[[4-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nccc(C(=O)N2CCCC(C)C2)n1
InChIInChI=1S/C20H24N4O3/c1-3-27-19(26)15-8-4-5-9-16(15)22-20-21-11-10-17(23-20)18(25)24-12-6-7-14(2)13-24/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3,(H,21,22,23)
InChIKeyDDWGGXNTEBVZDL-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[4-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109312794
(3-methylpiperidin-1-yl)-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone
CID 109312815
ethyl 2-[[4-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109311613
ethyl 2-[[4-methyl-6-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109321902
ethyl 2-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate
CID 112883979
ethyl 2-[[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112926149
ethyl 2-[[4-[methyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109314366
ethyl 2-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109297071
[2-(3,4-dimethylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109312774
[2-(4-bromo-3-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109312841
N-[4-[[4-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 109312821
[2-(2-ethylanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299223

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[4-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate (CID 109312862) is ethyl 2-[[4-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[4-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[4-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1nccc(C(=O)N2CCCC(C)C2)n1.
What is the InChIKey of ethyl 2-[[4-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate?
The InChIKey is DDWGGXNTEBVZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-3-27-19(26)15-8-4-5-9-16(15)22-20-21-11-10-17(23-20)18(25)24-12-6-7-14(2)13-24/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 2-[[4-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate?
ethyl 2-[[4-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate has a molecular weight of 368.44 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109312862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).