tert-butyl 4-[[5-hydroxy-6-oxo-1-(2-phenylethyl)pyrimidin-4-yl]methyl]piperazine-1-carboxylate

C22H30N4O4 — CID 156516284

IUPACtert-butyl 4-[[5-hydroxy-6-oxo-1-(2-phenylethyl)pyrimidin-4-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ncn(CCc3ccccc3)c(=O)c2O)CC1
InChIInChI=1S/C22H30N4O4/c1-22(2,3)30-21(29)25-13-11-24(12-14-25)15-18-19(27)20(28)26(16-23-18)10-9-17-7-5-4-6-8-17/h4-8,16,27H,9-15H2,1-3H3
InChIKeyXMSPDWCBYOOTCN-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.24
Rot. Bonds5

About tert-butyl 4-[[5-hydroxy-6-oxo-1-(2-phenylethyl)pyrimidin-4-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[5-hydroxy-6-oxo-1-(2-phenylethyl)pyrimidin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 156516284) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is tert-butyl 4-[[5-hydroxy-6-oxo-1-(2-phenylethyl)pyrimidin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-hydroxy-6-oxo-1-(2-phenylethyl)pyrimidin-4-yl]methyl]piperazine-1-carboxylate
PubChem CID156516284
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Nametert-butyl 4-[[5-hydroxy-6-oxo-1-(2-phenylethyl)pyrimidin-4-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ncn(CCc3ccccc3)c(=O)c2O)CC1
InChIInChI=1S/C22H30N4O4/c1-22(2,3)30-21(29)25-13-11-24(12-14-25)15-18-19(27)20(28)26(16-23-18)10-9-17-7-5-4-6-8-17/h4-8,16,27H,9-15H2,1-3H3
InChIKeyXMSPDWCBYOOTCN-UHFFFAOYSA-N
XLogP2.24
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[5-hydroxy-6-oxo-1-(2-phenylethyl)pyrimidin-4-yl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

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1-benzyl-4-(oxiran-2-ylmethyl)piperazine;tert-butyl 4-[[(2R)-oxiran-2-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[(2S)-oxiran-2-yl]methyl]piperazine-1-carboxylate
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tert-butyl 4-[2-oxo-2-(3-phenylpropylamino)ethyl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-hydroxy-6-oxo-1-(2-phenylethyl)pyrimidin-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-hydroxy-6-oxo-1-(2-phenylethyl)pyrimidin-4-yl]methyl]piperazine-1-carboxylate (CID 156516284) is tert-butyl 4-[[5-hydroxy-6-oxo-1-(2-phenylethyl)pyrimidin-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-hydroxy-6-oxo-1-(2-phenylethyl)pyrimidin-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-hydroxy-6-oxo-1-(2-phenylethyl)pyrimidin-4-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ncn(CCc3ccccc3)c(=O)c2O)CC1.
What is the InChIKey of tert-butyl 4-[[5-hydroxy-6-oxo-1-(2-phenylethyl)pyrimidin-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is XMSPDWCBYOOTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-22(2,3)30-21(29)25-13-11-24(12-14-25)15-18-19(27)20(28)26(16-23-18)10-9-17-7-5-4-6-8-17/h4-8,16,27H,9-15H2,1-3H3.
What are the key properties of tert-butyl 4-[[5-hydroxy-6-oxo-1-(2-phenylethyl)pyrimidin-4-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[5-hydroxy-6-oxo-1-(2-phenylethyl)pyrimidin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-hydroxy-6-oxo-1-(2-phenylethyl)pyrimidin-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 156516284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).