tert-butyl 4-[(3-pyrimidin-2-yloxyphenyl)methyl]piperazine-1-carboxylate

C20H26N4O3 — CID 68725390

IUPACtert-butyl 4-[(3-pyrimidin-2-yloxyphenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccc(Oc3ncccn3)c2)CC1
InChIInChI=1S/C20H26N4O3/c1-20(2,3)27-19(25)24-12-10-23(11-13-24)15-16-6-4-7-17(14-16)26-18-21-8-5-9-22-18/h4-9,14H,10-13,15H2,1-3H3
InChIKeyZUMZPVCDTWWJET-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.32
Rot. Bonds4

About tert-butyl 4-[(3-pyrimidin-2-yloxyphenyl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(3-pyrimidin-2-yloxyphenyl)methyl]piperazine-1-carboxylate (PubChem CID 68725390) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is tert-butyl 4-[(3-pyrimidin-2-yloxyphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-pyrimidin-2-yloxyphenyl)methyl]piperazine-1-carboxylate
PubChem CID68725390
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Nametert-butyl 4-[(3-pyrimidin-2-yloxyphenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccc(Oc3ncccn3)c2)CC1
InChIInChI=1S/C20H26N4O3/c1-20(2,3)27-19(25)24-12-10-23(11-13-24)15-16-6-4-7-17(14-16)26-18-21-8-5-9-22-18/h4-9,14H,10-13,15H2,1-3H3
InChIKeyZUMZPVCDTWWJET-UHFFFAOYSA-N
XLogP3.32
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine
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[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
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lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
CID 157103833
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
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CID 168512697
tert-butyl 4-[[3-(methylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate
CID 70337311
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CID 170594815
tert-butyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933512
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-[[3-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]oxyphenyl]methyl]piperazine-1-carboxylate
CID 163442568
tert-butyl 4-[3-[[2-(3-methoxyphenyl)acetyl]amino]propyl]piperazine-1-carboxylate
CID 47038596
ditert-butyl 7-[[4-[[2,4,4,6,6-pentakis[4-[[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate
CID 71661502

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-pyrimidin-2-yloxyphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-pyrimidin-2-yloxyphenyl)methyl]piperazine-1-carboxylate (CID 68725390) is tert-butyl 4-[(3-pyrimidin-2-yloxyphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-pyrimidin-2-yloxyphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-pyrimidin-2-yloxyphenyl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cccc(Oc3ncccn3)c2)CC1.
What is the InChIKey of tert-butyl 4-[(3-pyrimidin-2-yloxyphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is ZUMZPVCDTWWJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-20(2,3)27-19(25)24-12-10-23(11-13-24)15-16-6-4-7-17(14-16)26-18-21-8-5-9-22-18/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of tert-butyl 4-[(3-pyrimidin-2-yloxyphenyl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(3-pyrimidin-2-yloxyphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-pyrimidin-2-yloxyphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 68725390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).