ethyl 4-[[2-(2-ethylanilino)pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate

C21H27N5O3 — CID 109261818

IUPACethyl 4-[[2-(2-ethylanilino)pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cnc(Nc3ccccc3CC)nc2)CC1
InChIInChI=1S/C21H27N5O3/c1-3-15-7-5-6-8-18(15)25-20-22-13-16(14-23-20)19(27)24-17-9-11-26(12-10-17)21(28)29-4-2/h5-8,13-14,17H,3-4,9-12H2,1-2H3,(H,24,27)(H,22,23,25)
InChIKeyAIXGYGLIPXKUKL-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.13
Rot. Bonds6

About ethyl 4-[[2-(2-ethylanilino)pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-(2-ethylanilino)pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 109261818) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is ethyl 4-[[2-(2-ethylanilino)pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(2-ethylanilino)pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
PubChem CID109261818
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Nameethyl 4-[[2-(2-ethylanilino)pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cnc(Nc3ccccc3CC)nc2)CC1
InChIInChI=1S/C21H27N5O3/c1-3-15-7-5-6-8-18(15)25-20-22-13-16(14-23-20)19(27)24-17-9-11-26(12-10-17)21(28)29-4-2/h5-8,13-14,17H,3-4,9-12H2,1-2H3,(H,24,27)(H,22,23,25)
InChIKeyAIXGYGLIPXKUKL-UHFFFAOYSA-N
XLogP3.13
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[2-(2-fluoroanilino)pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 109261821
ethyl 4-[[2-(4-methylanilino)pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 109261809
ethyl 4-[[5-(cyclopropylcarbamoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 109247316
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
ethyl 4-[[5-[(2-ethylphenyl)carbamoyl]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 109160203
ethyl 4-[3-(2-ethylanilino)propanoylamino]piperidine-1-carboxylate
CID 109028834
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
ethyl 4-[(6-methoxypyridine-3-carbonyl)amino]piperidine-1-carboxylate
CID 31844781
ethyl 4-[(2-morpholin-4-ylpyrimidine-5-carbonyl)amino]piperidine-1-carboxylate
CID 109252241
ethyl 4-[2-(2-methoxyanilino)pyrimidine-5-carbonyl]piperazine-1-carboxylate
CID 109261901
ethyl 4-[[2-(aminomethyl)benzoyl]amino]piperidine-1-carboxylate
CID 110451816
ethyl 4-[[5-[(2-ethylphenyl)carbamoyl]pyrazin-2-yl]amino]piperidine-1-carboxylate
CID 109286243

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2-ethylanilino)pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(2-ethylanilino)pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate (CID 109261818) is ethyl 4-[[2-(2-ethylanilino)pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(2-ethylanilino)pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(2-ethylanilino)pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2cnc(Nc3ccccc3CC)nc2)CC1.
What is the InChIKey of ethyl 4-[[2-(2-ethylanilino)pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is AIXGYGLIPXKUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-3-15-7-5-6-8-18(15)25-20-22-13-16(14-23-20)19(27)24-17-9-11-26(12-10-17)21(28)29-4-2/h5-8,13-14,17H,3-4,9-12H2,1-2H3,(H,24,27)(H,22,23,25).
What are the key properties of ethyl 4-[[2-(2-ethylanilino)pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-(2-ethylanilino)pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2-ethylanilino)pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 109261818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).