tert-butyl 4-[2-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl]-3-oxopiperazine-1-carboxylate

C17H27N5O4S — CID 170985074

IUPACtert-butyl 4-[2-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl]-3-oxopiperazine-1-carboxylate
SMILESCSc1ncc(CO)c(NCCN2CCN(C(=O)OC(C)(C)C)CC2=O)n1
InChIInChI=1S/C17H27N5O4S/c1-17(2,3)26-16(25)22-8-7-21(13(24)10-22)6-5-18-14-12(11-23)9-19-15(20-14)27-4/h9,23H,5-8,10-11H2,1-4H3,(H,18,19,20)
InChIKeyJSARUZOKFULLAC-UHFFFAOYSA-N
MW397.50 g/mol
LogP1.18
Rot. Bonds6

About tert-butyl 4-[2-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl]-3-oxopiperazine-1-carboxylate

tert-butyl 4-[2-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl]-3-oxopiperazine-1-carboxylate (PubChem CID 170985074) has the molecular formula C17H27N5O4S and a molecular weight of 397.50 g/mol. Its IUPAC name is tert-butyl 4-[2-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl]-3-oxopiperazine-1-carboxylate
PubChem CID170985074
Molecular FormulaC17H27N5O4S
Molecular Weight397.50 g/mol
Exact Mass397.18
IUPAC Nametert-butyl 4-[2-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl]-3-oxopiperazine-1-carboxylate
SMILESCSc1ncc(CO)c(NCCN2CCN(C(=O)OC(C)(C)C)CC2=O)n1
InChIInChI=1S/C17H27N5O4S/c1-17(2,3)26-16(25)22-8-7-21(13(24)10-22)6-5-18-14-12(11-23)9-19-15(20-14)27-4/h9,23H,5-8,10-11H2,1-4H3,(H,18,19,20)
InChIKeyJSARUZOKFULLAC-UHFFFAOYSA-N
XLogP1.18
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[2-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl]-3-oxopiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-decyl-3-oxopiperazine-1-carboxylate
CID 70137747
tert-butyl 4-[[5-[(3,5-dimethoxyanilino)methyl]-2-methylsulfanylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 135316928
tert-butyl 4-[3-(4-hydroxypiperidin-1-yl)propyl]-3-oxopiperazine-1-carboxylate
CID 66999518
tert-butyl 3-oxo-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71304664
sodium;tert-butyl 3-oxo-4-(3-phenylpropyl)piperazine-1-carboxylate;hydride
CID 23682953
tert-butyl 4-[(5-cyano-2-pyridinyl)methyl]-3-oxopiperazine-1-carboxylate
CID 23447362
tert-butyl 4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxylate
CID 95636021
tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate
CID 175880557
tert-butyl 3-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 71305919
tert-butyl 4-[3-(4-cyanophenyl)propyl]-3-oxopiperazine-1-carboxylate
CID 167438769
tert-butyl 4-(1-benzothiophen-3-ylmethyl)-3-oxopiperazine-1-carboxylate
CID 90062129
tert-butyl 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 140897250

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl]-3-oxopiperazine-1-carboxylate (CID 170985074) is tert-butyl 4-[2-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl]-3-oxopiperazine-1-carboxylate is CSc1ncc(CO)c(NCCN2CCN(C(=O)OC(C)(C)C)CC2=O)n1.
What is the InChIKey of tert-butyl 4-[2-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl]-3-oxopiperazine-1-carboxylate?
The InChIKey is JSARUZOKFULLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O4S/c1-17(2,3)26-16(25)22-8-7-21(13(24)10-22)6-5-18-14-12(11-23)9-19-15(20-14)27-4/h9,23H,5-8,10-11H2,1-4H3,(H,18,19,20).
What are the key properties of tert-butyl 4-[2-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl]-3-oxopiperazine-1-carboxylate?
tert-butyl 4-[2-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 170985074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).