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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Related Compounds

tert-butyl formate;1-(2-methyl-3-pyridinyl)piperazine
CID 174649471
[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]phenyl]methanol
CID 152503696
tert-butyl formate;4-(4-fluorophenyl)-6-piperazin-1-yl-3-(trifluoromethyl)pyridazine
CID 174582941
tert-butyl formate;(3-chloro-4-piperidin-4-ylphenyl)methanol
CID 174928815
(2-bromo-5-piperazin-1-ylphenyl)methanol;tert-butyl formate
CID 174928802
tert-butyl formate;1-(3-iodophenyl)piperazine
CID 159699991
(4-benzylpiperidin-4-yl)methanol;tert-butyl formate
CID 174826252
tert-butyl formate;ethyl 2-chloro-3-methyl-6-piperazin-1-ylpyridine-4-carboxylate
CID 174618782
1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]-2-propan-2-yloxyethanone
CID 75463330
(6-piperazin-1-yl-3-pyridinyl)methanol
CID 23385573
tert-butyl formate;4-piperazin-1-ylpyridin-3-amine
CID 174601786
tert-butyl formate;2-chloro-4-piperazin-1-yl-1,3,5-triazine
CID 159878088

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).