benzyl N-[(2R)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate

C21H27N5O3 — CID 51641910

IUPACbenzyl N-[(2R)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate
SMILESCC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H27N5O3/c1-16(2)18(24-21(28)29-15-17-7-4-3-5-8-17)19(27)25-11-13-26(14-12-25)20-22-9-6-10-23-20/h3-10,16,18H,11-15H2,1-2H3,(H,24,28)/t18-/m1/s1
InChIKeyQISDQDICKCQZNS-GOSISDBHSA-N
MW397.48 g/mol
LogP2.08
Rot. Bonds6

About benzyl N-[(2R)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate

benzyl N-[(2R)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate (PubChem CID 51641910) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is benzyl N-[(2R)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate
PubChem CID51641910
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Namebenzyl N-[(2R)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate
SMILESCC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H27N5O3/c1-16(2)18(24-21(28)29-15-17-7-4-3-5-8-17)19(27)25-11-13-26(14-12-25)20-22-9-6-10-23-20/h3-10,16,18H,11-15H2,1-2H3,(H,24,28)/t18-/m1/s1
InChIKeyQISDQDICKCQZNS-GOSISDBHSA-N
XLogP2.08
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(2R)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 27535993
benzyl N-[(2S)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86803179
tert-butyl N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate
CID 110414756
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]pentan-2-yl]carbamate
CID 55940216
benzyl N-[(3S)-4-methyl-2-oxo-1-pyridin-2-ylpentan-3-yl]carbamate
CID 46702033
4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 35807041
N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexanecarboxamide
CID 18135389
(2R)-2-[benzyl(methyl)amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 32727669
benzyl N-[(2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 41275132
benzyl N-(3-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)carbamate
CID 51149564
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-[(2S,3S)-1-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate (CID 51641910) is benzyl N-[(2R)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate is CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of benzyl N-[(2R)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate?
The InChIKey is QISDQDICKCQZNS-GOSISDBHSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-16(2)18(24-21(28)29-15-17-7-4-3-5-8-17)19(27)25-11-13-26(14-12-25)20-22-9-6-10-23-20/h3-10,16,18H,11-15H2,1-2H3,(H,24,28)/t18-/m1/s1.
What are the key properties of benzyl N-[(2R)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate?
benzyl N-[(2R)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate has a molecular weight of 397.48 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate is sourced from PubChem (CID 51641910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).