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

C17H29N5O2 — CID 164715475

IUPACtert-butyl N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H29N5O2/c1-17(2,3)24-16(23)20-7-4-5-10-21-11-13-22(14-12-21)15-18-8-6-9-19-15/h6,8-9H,4-5,7,10-14H2,1-3H3,(H,20,23)
InChIKeyCAKDVNDSOBBNQV-UHFFFAOYSA-N
MW335.45 g/mol
LogP1.90
Rot. Bonds6

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

tert-butyl N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate (PubChem CID 164715475) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is tert-butyl N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate
PubChem CID164715475
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Nametert-butyl N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H29N5O2/c1-17(2,3)24-16(23)20-7-4-5-10-21-11-13-22(14-12-21)15-18-8-6-9-19-15/h6,8-9H,4-5,7,10-14H2,1-3H3,(H,20,23)
InChIKeyCAKDVNDSOBBNQV-UHFFFAOYSA-N
XLogP1.90
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.90
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

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tert-butyl N-(4-piperazin-1-ylbutyl)carbamate
CID 4134691
tert-butyl N-[4-oxo-4-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]anilino]butyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate (CID 164715475) is tert-butyl N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate is CC(C)(C)OC(=O)NCCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of tert-butyl N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate?
The InChIKey is CAKDVNDSOBBNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-17(2,3)24-16(23)20-7-4-5-10-21-11-13-22(14-12-21)15-18-8-6-9-19-15/h6,8-9H,4-5,7,10-14H2,1-3H3,(H,20,23).
What are the key properties of tert-butyl N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate?
tert-butyl N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate has a molecular weight of 335.45 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate is sourced from PubChem (CID 164715475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).