tert-butyl 4-[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)phenyl]piperazine-1-carboxylate

C19H23FN4O4 — CID 171821149

IUPACtert-butyl 4-[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-n3cc(F)c(=O)[nH]c3=O)cc2)CC1
InChIInChI=1S/C19H23FN4O4/c1-19(2,3)28-18(27)23-10-8-22(9-11-23)13-4-6-14(7-5-13)24-12-15(20)16(25)21-17(24)26/h4-7,12H,8-11H2,1-3H3,(H,21,25,26)
InChIKeyRMNQJIPYEGTEHZ-UHFFFAOYSA-N
MW390.42 g/mol
LogP1.72
Rot. Bonds2

About tert-butyl 4-[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)phenyl]piperazine-1-carboxylate (PubChem CID 171821149) has the molecular formula C19H23FN4O4 and a molecular weight of 390.42 g/mol. Its IUPAC name is tert-butyl 4-[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)phenyl]piperazine-1-carboxylate
PubChem CID171821149
Molecular FormulaC19H23FN4O4
Molecular Weight390.42 g/mol
Exact Mass390.17
IUPAC Nametert-butyl 4-[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-n3cc(F)c(=O)[nH]c3=O)cc2)CC1
InChIInChI=1S/C19H23FN4O4/c1-19(2,3)28-18(27)23-10-8-22(9-11-23)13-4-6-14(7-5-13)24-12-15(20)16(25)21-17(24)26/h4-7,12H,8-11H2,1-3H3,(H,21,25,26)
InChIKeyRMNQJIPYEGTEHZ-UHFFFAOYSA-N
XLogP1.72
TPSA87.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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CID 102191974
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CID 162443618
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tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881
tert-butyl 4-(4-methylsulfanylphenyl)piperazine-1-carboxylate;carbamic acid
CID 69249355
tert-butyl 4-[4-[acetyl(methyl)amino]phenyl]piperazine-1-carboxylate
CID 59128304
tert-butyl 4-[4-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]phenyl]piperazine-1-carboxylate
CID 102261727
tert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate
CID 59706451
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
CID 168516136

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)phenyl]piperazine-1-carboxylate (CID 171821149) is tert-butyl 4-[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-n3cc(F)c(=O)[nH]c3=O)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)phenyl]piperazine-1-carboxylate?
The InChIKey is RMNQJIPYEGTEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O4/c1-19(2,3)28-18(27)23-10-8-22(9-11-23)13-4-6-14(7-5-13)24-12-15(20)16(25)21-17(24)26/h4-7,12H,8-11H2,1-3H3,(H,21,25,26).
What are the key properties of tert-butyl 4-[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)phenyl]piperazine-1-carboxylate has a molecular weight of 390.42 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 171821149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).