[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate

C21H26N4O4 — CID 55999654

IUPAC[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESCOc1ccccc1C(C)NC(=O)COC(=O)C1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H26N4O4/c1-15(17-6-3-4-7-18(17)28-2)24-19(26)14-29-20(27)16-8-12-25(13-9-16)21-22-10-5-11-23-21/h3-7,10-11,15-16H,8-9,12-14H2,1-2H3,(H,24,26)
InChIKeyXTXJAOKVMKGNNP-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.12
Rot. Bonds7

About [2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate

[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate (PubChem CID 55999654) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is [2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
PubChem CID55999654
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESCOc1ccccc1C(C)NC(=O)COC(=O)C1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H26N4O4/c1-15(17-6-3-4-7-18(17)28-2)24-19(26)14-29-20(27)16-8-12-25(13-9-16)21-22-10-5-11-23-21/h3-7,10-11,15-16H,8-9,12-14H2,1-2H3,(H,24,26)
InChIKeyXTXJAOKVMKGNNP-UHFFFAOYSA-N
XLogP2.12
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641119
[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate
CID 55998880
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55998981
[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 55366842
[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55998309
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55999509
N-(2,6-dimethoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 3223156
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8595828
1-[1-(2,4-dimethoxyphenyl)ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 55746439
[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 3-phenoxypropanoate
CID 55366862
2-O-[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504459
[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-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The IUPAC name of [2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate (CID 55999654) is [2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The canonical SMILES for [2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate is COc1ccccc1C(C)NC(=O)COC(=O)C1CCN(c2ncccn2)CC1.
What is the InChIKey of [2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The InChIKey is XTXJAOKVMKGNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-15(17-6-3-4-7-18(17)28-2)24-19(26)14-29-20(27)16-8-12-25(13-9-16)21-22-10-5-11-23-21/h3-7,10-11,15-16H,8-9,12-14H2,1-2H3,(H,24,26).
What are the key properties of [2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate is sourced from PubChem (CID 55999654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).