tert-butyl N-[1-[4-[(1-hydroxy-2-oxopyrimidin-4-yl)carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate

C18H28N6O6 — CID 155006358

IUPACtert-butyl N-[1-[4-[(1-hydroxy-2-oxopyrimidin-4-yl)carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)N1CCN(C(=O)Nc2ccn(O)c(=O)n2)CC1
InChIInChI=1S/C18H28N6O6/c1-17(2,3)30-16(28)21-18(4,5)13(25)22-8-10-23(11-9-22)14(26)19-12-6-7-24(29)15(27)20-12/h6-7,29H,8-11H2,1-5H3,(H,21,28)(H,19,20,26,27)
InChIKeyUECVSRLNQGWLGW-UHFFFAOYSA-N
MW424.46 g/mol
LogP0.46
Rot. Bonds3

About tert-butyl N-[1-[4-[(1-hydroxy-2-oxopyrimidin-4-yl)carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[4-[(1-hydroxy-2-oxopyrimidin-4-yl)carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 155006358) has the molecular formula C18H28N6O6 and a molecular weight of 424.46 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(1-hydroxy-2-oxopyrimidin-4-yl)carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[(1-hydroxy-2-oxopyrimidin-4-yl)carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
PubChem CID155006358
Molecular FormulaC18H28N6O6
Molecular Weight424.46 g/mol
Exact Mass424.21
IUPAC Nametert-butyl N-[1-[4-[(1-hydroxy-2-oxopyrimidin-4-yl)carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)N1CCN(C(=O)Nc2ccn(O)c(=O)n2)CC1
InChIInChI=1S/C18H28N6O6/c1-17(2,3)30-16(28)21-18(4,5)13(25)22-8-10-23(11-9-22)14(26)19-12-6-7-24(29)15(27)20-12/h6-7,29H,8-11H2,1-5H3,(H,21,28)(H,19,20,26,27)
InChIKeyUECVSRLNQGWLGW-UHFFFAOYSA-N
XLogP0.46
TPSA146.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[4-[[1-[4-(hydroxymethyl)cyclohexen-1-yl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
CID 168971240
tert-butyl N-[2-methyl-1-[4-[[1-[3-methyl-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 154650657
tert-butyl N-[1-[4-[[1-[3-fluoro-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
CID 154650251
methyl (2R)-3-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 154651359
tert-butyl N-[2-methyl-1-[4-[[1-[4-[[[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 154652666
tert-butyl N-[1-[4-[[1-[4-[(2-amino-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
CID 154998712
tert-butyl N-[2-methyl-1-[4-[[1-[4-[2-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 162516524
tert-butyl N-[4-[[ethyl-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]amino]methyl]cyclohexyl]carbamate
CID 154652107
tert-butyl N-[2-methyl-1-[4-[[1-[4-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 162516605
[2-methyl-4-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methylamino]cyclohexyl]carbamic acid
CID 154997858
tert-butyl N-[2-methyl-1-[(3R)-3-methyl-4-[[2-oxo-1-[4-(2-oxopropyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 162516542
tert-butyl N-[4-[4-[[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamate
CID 154651718

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[(1-hydroxy-2-oxopyrimidin-4-yl)carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[(1-hydroxy-2-oxopyrimidin-4-yl)carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate (CID 155006358) is tert-butyl N-[1-[4-[(1-hydroxy-2-oxopyrimidin-4-yl)carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[(1-hydroxy-2-oxopyrimidin-4-yl)carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[(1-hydroxy-2-oxopyrimidin-4-yl)carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)C(=O)N1CCN(C(=O)Nc2ccn(O)c(=O)n2)CC1.
What is the InChIKey of tert-butyl N-[1-[4-[(1-hydroxy-2-oxopyrimidin-4-yl)carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?
The InChIKey is UECVSRLNQGWLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O6/c1-17(2,3)30-16(28)21-18(4,5)13(25)22-8-10-23(11-9-22)14(26)19-12-6-7-24(29)15(27)20-12/h6-7,29H,8-11H2,1-5H3,(H,21,28)(H,19,20,26,27).
What are the key properties of tert-butyl N-[1-[4-[(1-hydroxy-2-oxopyrimidin-4-yl)carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[4-[(1-hydroxy-2-oxopyrimidin-4-yl)carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 424.46 g/mol, XLogP of 0.46, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[(1-hydroxy-2-oxopyrimidin-4-yl)carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 155006358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).