tert-butyl formate;4-piperazin-1-yl-1H-pyrimidin-6-one

C13H22N4O3 — CID 175268988

IUPACtert-butyl formate;4-piperazin-1-yl-1H-pyrimidin-6-one
SMILESCC(C)(C)OC=O.O=c1cc(N2CCNCC2)nc[nH]1
InChIInChI=1S/C8H12N4O.C5H10O2/c13-8-5-7(10-6-11-8)12-3-1-9-2-4-12;1-5(2,3)7-4-6/h5-6,9H,1-4H2,(H,10,11,13);4H,1-3H3
InChIKeyZNAHCEOMVNJBDR-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.14
Rot. Bonds2

About tert-butyl formate;4-piperazin-1-yl-1H-pyrimidin-6-one

tert-butyl formate;4-piperazin-1-yl-1H-pyrimidin-6-one (PubChem CID 175268988) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is tert-butyl formate;4-piperazin-1-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Nametert-butyl formate;4-piperazin-1-yl-1H-pyrimidin-6-one
PubChem CID175268988
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Nametert-butyl formate;4-piperazin-1-yl-1H-pyrimidin-6-one
SMILESCC(C)(C)OC=O.O=c1cc(N2CCNCC2)nc[nH]1
InChIInChI=1S/C8H12N4O.C5H10O2/c13-8-5-7(10-6-11-8)12-3-1-9-2-4-12;1-5(2,3)7-4-6/h5-6,9H,1-4H2,(H,10,11,13);4H,1-3H3
InChIKeyZNAHCEOMVNJBDR-UHFFFAOYSA-N
XLogP0.14
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;4-piperazin-1-yl-1H-pyrimidin-6-one?
The IUPAC name of tert-butyl formate;4-piperazin-1-yl-1H-pyrimidin-6-one (CID 175268988) is tert-butyl formate;4-piperazin-1-yl-1H-pyrimidin-6-one.
What is the SMILES notation for tert-butyl formate;4-piperazin-1-yl-1H-pyrimidin-6-one?
The canonical SMILES for tert-butyl formate;4-piperazin-1-yl-1H-pyrimidin-6-one is CC(C)(C)OC=O.O=c1cc(N2CCNCC2)nc[nH]1.
What is the InChIKey of tert-butyl formate;4-piperazin-1-yl-1H-pyrimidin-6-one?
The InChIKey is ZNAHCEOMVNJBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O.C5H10O2/c13-8-5-7(10-6-11-8)12-3-1-9-2-4-12;1-5(2,3)7-4-6/h5-6,9H,1-4H2,(H,10,11,13);4H,1-3H3.
What are the key properties of tert-butyl formate;4-piperazin-1-yl-1H-pyrimidin-6-one?
tert-butyl formate;4-piperazin-1-yl-1H-pyrimidin-6-one has a molecular weight of 282.34 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;4-piperazin-1-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 175268988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).