4-O-tert-butyl 1-O-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl] piperazine-1,4-dicarboxylate

C21H26N4O5 — CID 155039811

IUPAC4-O-tert-butyl 1-O-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl] piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Oc2cnc(-c3cccc(CO)c3)nc2)CC1
InChIInChI=1S/C21H26N4O5/c1-21(2,3)30-20(28)25-9-7-24(8-10-25)19(27)29-17-12-22-18(23-13-17)16-6-4-5-15(11-16)14-26/h4-6,11-13,26H,7-10,14H2,1-3H3
InChIKeyMGFYALVMBOMIIV-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.69
Rot. Bonds3

About 4-O-tert-butyl 1-O-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl] piperazine-1,4-dicarboxylate

4-O-tert-butyl 1-O-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl] piperazine-1,4-dicarboxylate (PubChem CID 155039811) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl] piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl] piperazine-1,4-dicarboxylate
PubChem CID155039811
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name4-O-tert-butyl 1-O-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl] piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Oc2cnc(-c3cccc(CO)c3)nc2)CC1
InChIInChI=1S/C21H26N4O5/c1-21(2,3)30-20(28)25-9-7-24(8-10-25)19(27)29-17-12-22-18(23-13-17)16-6-4-5-15(11-16)14-26/h4-6,11-13,26H,7-10,14H2,1-3H3
InChIKeyMGFYALVMBOMIIV-UHFFFAOYSA-N
XLogP2.69
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[[2-(3-ethylphenyl)pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
CID 161495290
[3-(5-methoxypyrimidin-2-yl)phenyl]methanol
CID 155039512
tert-butyl 4-[(2E)-2-[3-(hydroxymethyl)phenyl]-5-methyl-4,5-dihydroazocin-7-yl]piperazine-1-carboxylate
CID 90782169
tert-butyl 3-[3-(hydroxymethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 166113960
tert-butyl N-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]propyl]carbamate
CID 58289776
tert-butyl 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 140897250
tert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 70229857
tert-butyl 4-[[2-[3-[[3-(3-carbamoylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
CID 58477522
tert-butyl 4-[[3-(hydroxymethyl)anilino]methyl]piperidine-1-carboxylate
CID 103730152
tert-butyl 4-[3-(2-hydroxyethyl)phenoxy]piperidine-1-carboxylate
CID 129294526
4-O-tert-butyl 1-O-(4-methylphenyl) piperazine-1,4-dicarboxylate
CID 89003645
tert-butyl 4-[2-[3-[[5-(3-cyanophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]oxypiperidine-1-carboxylate
CID 46178840

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl] piperazine-1,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 1-O-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl] piperazine-1,4-dicarboxylate (CID 155039811) is 4-O-tert-butyl 1-O-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl] piperazine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl] piperazine-1,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 1-O-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl] piperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)Oc2cnc(-c3cccc(CO)c3)nc2)CC1.
What is the InChIKey of 4-O-tert-butyl 1-O-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl] piperazine-1,4-dicarboxylate?
The InChIKey is MGFYALVMBOMIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-21(2,3)30-20(28)25-9-7-24(8-10-25)19(27)29-17-12-22-18(23-13-17)16-6-4-5-15(11-16)14-26/h4-6,11-13,26H,7-10,14H2,1-3H3.
What are the key properties of 4-O-tert-butyl 1-O-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl] piperazine-1,4-dicarboxylate?
4-O-tert-butyl 1-O-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl] piperazine-1,4-dicarboxylate has a molecular weight of 414.46 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl] piperazine-1,4-dicarboxylate is sourced from PubChem (CID 155039811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).