[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate

C19H21ClN4O3 — CID 55601875

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
SMILESO=C(COC(=O)C1CCCCN1c1ncccn1)NCc1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN4O3/c20-15-7-5-14(6-8-15)12-23-17(25)13-27-18(26)16-4-1-2-11-24(16)19-21-9-3-10-22-19/h3,5-10,16H,1-2,4,11-13H2,(H,23,25)
InChIKeyDQLBKMOVICGCTF-UHFFFAOYSA-N
MW388.86 g/mol
LogP2.35
Rot. Bonds6

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate (PubChem CID 55601875) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
PubChem CID55601875
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
SMILESO=C(COC(=O)C1CCCCN1c1ncccn1)NCc1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN4O3/c20-15-7-5-14(6-8-15)12-23-17(25)13-27-18(26)16-4-1-2-11-24(16)19-21-9-3-10-22-19/h3,5-10,16H,1-2,4,11-13H2,(H,23,25)
InChIKeyDQLBKMOVICGCTF-UHFFFAOYSA-N
XLogP2.35
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 55601871
naphthalen-1-ylmethyl 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 46457559
[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 55601846
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
CID 75512058
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932594
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 46601290
[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 38485472
[2-(5-methylthiophen-2-yl)-2-oxoethyl] (2R)-1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 38483346
cis-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 2080889
(2-chloroquinolin-3-yl)methyl (2S)-1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 38485175
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2500187
[2-oxo-2-(pyridin-3-ylmethylamino)ethyl] (2S)-1-benzylsulfonylpiperidine-2-carboxylate;propane
CID 169192361

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate (CID 55601875) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate is O=C(COC(=O)C1CCCCN1c1ncccn1)NCc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate?
The InChIKey is DQLBKMOVICGCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c20-15-7-5-14(6-8-15)12-23-17(25)13-27-18(26)16-4-1-2-11-24(16)19-21-9-3-10-22-19/h3,5-10,16H,1-2,4,11-13H2,(H,23,25).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate has a molecular weight of 388.86 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate is sourced from PubChem (CID 55601875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).