tert-butyl N-[4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]carbamate

C19H31N5O3 — CID 57169179

IUPACtert-butyl N-[4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H31N5O3/c1-14(2)13-15(22-18(26)27-19(3,4)5)16(25)23-9-11-24(12-10-23)17-20-7-6-8-21-17/h6-8,14-15H,9-13H2,1-5H3,(H,22,26)
InChIKeyVBKMWIFXRVLLAR-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.06
Rot. Bonds5

About tert-butyl N-[4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]carbamate

tert-butyl N-[4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]carbamate (PubChem CID 57169179) has the molecular formula C19H31N5O3 and a molecular weight of 377.49 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]carbamate
PubChem CID57169179
Molecular FormulaC19H31N5O3
Molecular Weight377.49 g/mol
Exact Mass377.24
IUPAC Nametert-butyl N-[4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H31N5O3/c1-14(2)13-15(22-18(26)27-19(3,4)5)16(25)23-9-11-24(12-10-23)17-20-7-6-8-21-17/h6-8,14-15H,9-13H2,1-5H3,(H,22,26)
InChIKeyVBKMWIFXRVLLAR-UHFFFAOYSA-N
XLogP2.06
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate
CID 110414756
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CID 75384277
4-chloro-N-[(2S)-4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]pyridine-2-carboxamide
CID 37345713
tert-butyl N-[4-methyl-1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1-oxopentan-2-yl]carbamate
CID 87010955
tert-butyl N-[1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 57044275
tert-butyl N-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-yl]carbamate
CID 171493245
tert-butyl N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate
CID 51217256
tert-butyl N-[(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxo-3-pyridin-2-ylpropan-2-yl]carbamate
CID 58651195
tert-butyl N-[(2S)-1-(3-hydroxypyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate
CID 10709372
tert-butyl N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate
CID 164715475
tert-butyl 2-[[3-(4-hydroxyphenyl)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]amino]acetate
CID 90997982
tert-butyl N-[(2R)-4-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopentan-2-yl]carbamate
CID 91005830

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]carbamate (CID 57169179) is tert-butyl N-[4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]carbamate is CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of tert-butyl N-[4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]carbamate?
The InChIKey is VBKMWIFXRVLLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3/c1-14(2)13-15(22-18(26)27-19(3,4)5)16(25)23-9-11-24(12-10-23)17-20-7-6-8-21-17/h6-8,14-15H,9-13H2,1-5H3,(H,22,26).
What are the key properties of tert-butyl N-[4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]carbamate?
tert-butyl N-[4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]carbamate has a molecular weight of 377.49 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]carbamate is sourced from PubChem (CID 57169179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).