tert-butyl formate;[3-(4-piperazin-1-ylpyrimidin-2-yl)phenyl]methanol

C20H28N4O3 — CID 160767417

IUPACtert-butyl formate;[3-(4-piperazin-1-ylpyrimidin-2-yl)phenyl]methanol
SMILESCC(C)(C)OC=O.OCc1cccc(-c2nccc(N3CCNCC3)n2)c1
InChIInChI=1S/C15H18N4O.C5H10O2/c20-11-12-2-1-3-13(10-12)15-17-5-4-14(18-15)19-8-6-16-7-9-19;1-5(2,3)7-4-6/h1-5,10,16,20H,6-9,11H2;4H,1-3H3
InChIKeyRYVYWDJLOUJCPI-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.00
Rot. Bonds4

About tert-butyl formate;[3-(4-piperazin-1-ylpyrimidin-2-yl)phenyl]methanol

tert-butyl formate;[3-(4-piperazin-1-ylpyrimidin-2-yl)phenyl]methanol (PubChem CID 160767417) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is tert-butyl formate;[3-(4-piperazin-1-ylpyrimidin-2-yl)phenyl]methanol.

Molecular Properties

Compound Nametert-butyl formate;[3-(4-piperazin-1-ylpyrimidin-2-yl)phenyl]methanol
PubChem CID160767417
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Nametert-butyl formate;[3-(4-piperazin-1-ylpyrimidin-2-yl)phenyl]methanol
SMILESCC(C)(C)OC=O.OCc1cccc(-c2nccc(N3CCNCC3)n2)c1
InChIInChI=1S/C15H18N4O.C5H10O2/c20-11-12-2-1-3-13(10-12)15-17-5-4-14(18-15)19-8-6-16-7-9-19;1-5(2,3)7-4-6/h1-5,10,16,20H,6-9,11H2;4H,1-3H3
InChIKeyRYVYWDJLOUJCPI-UHFFFAOYSA-N
XLogP2.00
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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;[3-(4-piperazin-1-ylpyrimidin-2-yl)phenyl]methanol?
The IUPAC name of tert-butyl formate;[3-(4-piperazin-1-ylpyrimidin-2-yl)phenyl]methanol (CID 160767417) is tert-butyl formate;[3-(4-piperazin-1-ylpyrimidin-2-yl)phenyl]methanol.
What is the SMILES notation for tert-butyl formate;[3-(4-piperazin-1-ylpyrimidin-2-yl)phenyl]methanol?
The canonical SMILES for tert-butyl formate;[3-(4-piperazin-1-ylpyrimidin-2-yl)phenyl]methanol is CC(C)(C)OC=O.OCc1cccc(-c2nccc(N3CCNCC3)n2)c1.
What is the InChIKey of tert-butyl formate;[3-(4-piperazin-1-ylpyrimidin-2-yl)phenyl]methanol?
The InChIKey is RYVYWDJLOUJCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O.C5H10O2/c20-11-12-2-1-3-13(10-12)15-17-5-4-14(18-15)19-8-6-16-7-9-19;1-5(2,3)7-4-6/h1-5,10,16,20H,6-9,11H2;4H,1-3H3.
What are the key properties of tert-butyl formate;[3-(4-piperazin-1-ylpyrimidin-2-yl)phenyl]methanol?
tert-butyl formate;[3-(4-piperazin-1-ylpyrimidin-2-yl)phenyl]methanol has a molecular weight of 372.47 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;[3-(4-piperazin-1-ylpyrimidin-2-yl)phenyl]methanol is sourced from PubChem (CID 160767417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).