tert-butyl N-[(1-acetylpiperidin-4-yl)-(5-bromo-2-cyanopyrimidin-4-yl)amino]carbamate

C17H23BrN6O3 — CID 24983907

IUPACtert-butyl N-[(1-acetylpiperidin-4-yl)-(5-bromo-2-cyanopyrimidin-4-yl)amino]carbamate
SMILESCC(=O)N1CCC(N(NC(=O)OC(C)(C)C)c2nc(C#N)ncc2Br)CC1
InChIInChI=1S/C17H23BrN6O3/c1-11(25)23-7-5-12(6-8-23)24(22-16(26)27-17(2,3)4)15-13(18)10-20-14(9-19)21-15/h10,12H,5-8H2,1-4H3,(H,22,26)
InChIKeyFXDFEARFBPLXRP-UHFFFAOYSA-N
MW439.31 g/mol
LogP2.37
Rot. Bonds3

About tert-butyl N-[(1-acetylpiperidin-4-yl)-(5-bromo-2-cyanopyrimidin-4-yl)amino]carbamate

tert-butyl N-[(1-acetylpiperidin-4-yl)-(5-bromo-2-cyanopyrimidin-4-yl)amino]carbamate (PubChem CID 24983907) has the molecular formula C17H23BrN6O3 and a molecular weight of 439.31 g/mol. Its IUPAC name is tert-butyl N-[(1-acetylpiperidin-4-yl)-(5-bromo-2-cyanopyrimidin-4-yl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1-acetylpiperidin-4-yl)-(5-bromo-2-cyanopyrimidin-4-yl)amino]carbamate
PubChem CID24983907
Molecular FormulaC17H23BrN6O3
Molecular Weight439.31 g/mol
Exact Mass438.10
IUPAC Nametert-butyl N-[(1-acetylpiperidin-4-yl)-(5-bromo-2-cyanopyrimidin-4-yl)amino]carbamate
SMILESCC(=O)N1CCC(N(NC(=O)OC(C)(C)C)c2nc(C#N)ncc2Br)CC1
InChIInChI=1S/C17H23BrN6O3/c1-11(25)23-7-5-12(6-8-23)24(22-16(26)27-17(2,3)4)15-13(18)10-20-14(9-19)21-15/h10,12H,5-8H2,1-4H3,(H,22,26)
InChIKeyFXDFEARFBPLXRP-UHFFFAOYSA-N
XLogP2.37
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1-acetylpiperidin-4-yl)-(5-bromo-2-cyanopyrimidin-4-yl)amino]carbamate?
The IUPAC name of tert-butyl N-[(1-acetylpiperidin-4-yl)-(5-bromo-2-cyanopyrimidin-4-yl)amino]carbamate (CID 24983907) is tert-butyl N-[(1-acetylpiperidin-4-yl)-(5-bromo-2-cyanopyrimidin-4-yl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[(1-acetylpiperidin-4-yl)-(5-bromo-2-cyanopyrimidin-4-yl)amino]carbamate?
The canonical SMILES for tert-butyl N-[(1-acetylpiperidin-4-yl)-(5-bromo-2-cyanopyrimidin-4-yl)amino]carbamate is CC(=O)N1CCC(N(NC(=O)OC(C)(C)C)c2nc(C#N)ncc2Br)CC1.
What is the InChIKey of tert-butyl N-[(1-acetylpiperidin-4-yl)-(5-bromo-2-cyanopyrimidin-4-yl)amino]carbamate?
The InChIKey is FXDFEARFBPLXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN6O3/c1-11(25)23-7-5-12(6-8-23)24(22-16(26)27-17(2,3)4)15-13(18)10-20-14(9-19)21-15/h10,12H,5-8H2,1-4H3,(H,22,26).
What are the key properties of tert-butyl N-[(1-acetylpiperidin-4-yl)-(5-bromo-2-cyanopyrimidin-4-yl)amino]carbamate?
tert-butyl N-[(1-acetylpiperidin-4-yl)-(5-bromo-2-cyanopyrimidin-4-yl)amino]carbamate has a molecular weight of 439.31 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1-acetylpiperidin-4-yl)-(5-bromo-2-cyanopyrimidin-4-yl)amino]carbamate is sourced from PubChem (CID 24983907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).