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

C17H27N5O3 — CID 51217256

IUPACtert-butyl N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H27N5O3/c1-17(2,3)25-16(24)20-7-4-6-14(23)21-10-12-22(13-11-21)15-18-8-5-9-19-15/h5,8-9H,4,6-7,10-13H2,1-3H3,(H,20,24)
InChIKeyHXJRYEXGQKFDFO-UHFFFAOYSA-N
MW349.44 g/mol
LogP1.43
Rot. Bonds5

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

tert-butyl N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate (PubChem CID 51217256) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is tert-butyl N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate
PubChem CID51217256
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Nametert-butyl N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H27N5O3/c1-17(2,3)25-16(24)20-7-4-6-14(23)21-10-12-22(13-11-21)15-18-8-5-9-19-15/h5,8-9H,4,6-7,10-13H2,1-3H3,(H,20,24)
InChIKeyHXJRYEXGQKFDFO-UHFFFAOYSA-N
XLogP1.43
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[[N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886330
tert-butyl N-[4-oxo-4-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]anilino]butyl]carbamate
CID 55673210
tert-butyl N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate
CID 164715475
tert-butyl N-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]carbamate
CID 9068973
tert-butyl N-[4-(azepan-1-yl)-4-oxobutyl]carbamate
CID 24688946
tert-butyl N-(4-oxo-4-piperazin-1-ylbutyl)carbamate
CID 50986503
tert-butyl N-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]carbamate
CID 78813690
methyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
CID 110756099
tert-butyl N-(5-oxo-5-pyrrolidin-1-ylpentyl)carbamate
CID 22027804
4-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride
CID 119827999
N-(3-methoxypropyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108943296
methyl 4-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]butanoate
CID 9053685

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate (CID 51217256) is tert-butyl N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of tert-butyl N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate?
The InChIKey is HXJRYEXGQKFDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-17(2,3)25-16(24)20-7-4-6-14(23)21-10-12-22(13-11-21)15-18-8-5-9-19-15/h5,8-9H,4,6-7,10-13H2,1-3H3,(H,20,24).
What are the key properties of tert-butyl N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate?
tert-butyl N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate has a molecular weight of 349.44 g/mol, XLogP of 1.43, 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-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate is sourced from PubChem (CID 51217256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).