[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate

C25H26N4O4 — CID 55998309

IUPAC[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESCc1ccc(Oc2ccccc2NC(=O)COC(=O)C2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C25H26N4O4/c1-18-7-9-20(10-8-18)33-22-6-3-2-5-21(22)28-23(30)17-32-24(31)19-11-15-29(16-12-19)25-26-13-4-14-27-25/h2-10,13-14,19H,11-12,15-17H2,1H3,(H,28,30)
InChIKeyKXXCQKMDIIBART-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.98
Rot. Bonds7

About [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate

[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate (PubChem CID 55998309) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
PubChem CID55998309
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESCc1ccc(Oc2ccccc2NC(=O)COC(=O)C2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C25H26N4O4/c1-18-7-9-20(10-8-18)33-22-6-3-2-5-21(22)28-23(30)17-32-24(31)19-11-15-29(16-12-19)25-26-13-4-14-27-25/h2-10,13-14,19H,11-12,15-17H2,1H3,(H,28,30)
InChIKeyKXXCQKMDIIBART-UHFFFAOYSA-N
XLogP3.98
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55998981
N'-[2-(4-methylphenoxy)acetyl]-1-pyrimidin-2-ylpiperidine-4-carbohydrazide
CID 3223132
[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55999654
[2-oxo-2-(2-phenoxyanilino)ethyl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 30321357
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55701387
2-(4-fluorophenoxy)-N-[2-(4-methylphenoxy)phenyl]acetamide
CID 24681386
2-(4-chlorophenoxy)-N-[2-(4-methylphenoxy)phenyl]acetamide
CID 7925670
[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 4-methoxybenzoate
CID 41174435
[2-(2-methoxyanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 2364845
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 7739812
cis-[2-oxo-2-(2-phenoxyanilino)ethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 2355096
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55701421

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The IUPAC name of [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate (CID 55998309) is [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The canonical SMILES for [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate is Cc1ccc(Oc2ccccc2NC(=O)COC(=O)C2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The InChIKey is KXXCQKMDIIBART-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-18-7-9-20(10-8-18)33-22-6-3-2-5-21(22)28-23(30)17-32-24(31)19-11-15-29(16-12-19)25-26-13-4-14-27-25/h2-10,13-14,19H,11-12,15-17H2,1H3,(H,28,30).
What are the key properties of [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate has a molecular weight of 446.51 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate is sourced from PubChem (CID 55998309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).