[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate

C21H25N5O5 — CID 55998981

IUPAC[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)COC(=O)C1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H25N5O5/c1-14(27)24-16-4-5-18(30-2)17(12-16)25-19(28)13-31-20(29)15-6-10-26(11-7-15)21-22-8-3-9-23-21/h3-5,8-9,12,15H,6-7,10-11,13H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyWRXZAYFFAKSRBE-UHFFFAOYSA-N
MW427.46 g/mol
LogP1.84
Rot. Bonds7

About [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate

[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate (PubChem CID 55998981) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
PubChem CID55998981
Molecular FormulaC21H25N5O5
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Name[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)COC(=O)C1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H25N5O5/c1-14(27)24-16-4-5-18(30-2)17(12-16)25-19(28)13-31-20(29)15-6-10-26(11-7-15)21-22-8-3-9-23-21/h3-5,8-9,12,15H,6-7,10-11,13H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyWRXZAYFFAKSRBE-UHFFFAOYSA-N
XLogP1.84
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55701609
[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55999654
[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55998309
N-(2,5-dimethoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 653950
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] propanoate
CID 9015180
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55701387
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55701615
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8642070
[2-(2,5-dimethoxyanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2391445
[2-(3-acetamidoanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 7863201
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 3-phenylpropanoate
CID 9016443
N-(5-acetamido-2-methoxyphenyl)-1-acetylpiperidine-4-carboxamide
CID 43004509

Frequently Asked Questions

What is the IUPAC name of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The IUPAC name of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate (CID 55998981) is [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The canonical SMILES for [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate is COc1ccc(NC(C)=O)cc1NC(=O)COC(=O)C1CCN(c2ncccn2)CC1.
What is the InChIKey of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The InChIKey is WRXZAYFFAKSRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5/c1-14(27)24-16-4-5-18(30-2)17(12-16)25-19(28)13-31-20(29)15-6-10-26(11-7-15)21-22-8-3-9-23-21/h3-5,8-9,12,15H,6-7,10-11,13H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate has a molecular weight of 427.46 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate is sourced from PubChem (CID 55998981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).