tert-butyl 4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]piperazine-1-carboxylate

C17H26N4O5 — CID 31122212

IUPACtert-butyl 4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]piperazine-1-carboxylate
SMILESCc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H26N4O5/c1-11-12(14(23)19-15(24)18-11)5-6-13(22)20-7-9-21(10-8-20)16(25)26-17(2,3)4/h5-10H2,1-4H3,(H2,18,19,23,24)
InChIKeyVQDWUICPTTXUDG-UHFFFAOYSA-N
MW366.42 g/mol
LogP0.38
Rot. Bonds3

About tert-butyl 4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]piperazine-1-carboxylate

tert-butyl 4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]piperazine-1-carboxylate (PubChem CID 31122212) has the molecular formula C17H26N4O5 and a molecular weight of 366.42 g/mol. Its IUPAC name is tert-butyl 4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]piperazine-1-carboxylate
PubChem CID31122212
Molecular FormulaC17H26N4O5
Molecular Weight366.42 g/mol
Exact Mass366.19
IUPAC Nametert-butyl 4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]piperazine-1-carboxylate
SMILESCc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H26N4O5/c1-11-12(14(23)19-15(24)18-11)5-6-13(22)20-7-9-21(10-8-20)16(25)26-17(2,3)4/h5-10H2,1-4H3,(H2,18,19,23,24)
InChIKeyVQDWUICPTTXUDG-UHFFFAOYSA-N
XLogP0.38
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]piperazine-1-carboxylate (CID 31122212) is tert-butyl 4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]piperazine-1-carboxylate is Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]piperazine-1-carboxylate?
The InChIKey is VQDWUICPTTXUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O5/c1-11-12(14(23)19-15(24)18-11)5-6-13(22)20-7-9-21(10-8-20)16(25)26-17(2,3)4/h5-10H2,1-4H3,(H2,18,19,23,24).
What are the key properties of tert-butyl 4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]piperazine-1-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 31122212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).