2-(3-aminopiperidin-1-yl)-5-bromo-4-tert-butyl-1H-pyrimidin-6-one

C13H21BrN4O — CID 141111979

IUPAC2-(3-aminopiperidin-1-yl)-5-bromo-4-tert-butyl-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(N2CCCC(N)C2)[nH]c(=O)c1Br
InChIInChI=1S/C13H21BrN4O/c1-13(2,3)10-9(14)11(19)17-12(16-10)18-6-4-5-8(15)7-18/h8H,4-7,15H2,1-3H3,(H,16,17,19)
InChIKeyMGLCJSGQZKPDIX-UHFFFAOYSA-N
MW329.24 g/mol
LogP1.76
Rot. Bonds1

About 2-(3-aminopiperidin-1-yl)-5-bromo-4-tert-butyl-1H-pyrimidin-6-one

2-(3-aminopiperidin-1-yl)-5-bromo-4-tert-butyl-1H-pyrimidin-6-one (PubChem CID 141111979) has the molecular formula C13H21BrN4O and a molecular weight of 329.24 g/mol. Its IUPAC name is 2-(3-aminopiperidin-1-yl)-5-bromo-4-tert-butyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-aminopiperidin-1-yl)-5-bromo-4-tert-butyl-1H-pyrimidin-6-one
PubChem CID141111979
Molecular FormulaC13H21BrN4O
Molecular Weight329.24 g/mol
Exact Mass328.09
IUPAC Name2-(3-aminopiperidin-1-yl)-5-bromo-4-tert-butyl-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(N2CCCC(N)C2)[nH]c(=O)c1Br
InChIInChI=1S/C13H21BrN4O/c1-13(2,3)10-9(14)11(19)17-12(16-10)18-6-4-5-8(15)7-18/h8H,4-7,15H2,1-3H3,(H,16,17,19)
InChIKeyMGLCJSGQZKPDIX-UHFFFAOYSA-N
XLogP1.76
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-Ethyl-6-methyl-2-piperazin-1-yl-pyrimidin-4-ol
CID 136103247
2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-4-methyl-1H-pyrimidin-6-one
CID 141111981
5-ethyl-4-methyl-2-(4-methylpiperazin-4-ium-1-yl)-1H-pyrimidin-6-one
CID 135575591
4-methyl-2-(4-methylpiperazin-4-ium-1-yl)-5-propyl-1H-pyrimidin-6-one
CID 135774812
2-(4-ethylpiperazin-4-ium-1-yl)-4-methyl-5-propyl-1H-pyrimidin-6-one
CID 135774823
5-bromo-4-ethyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 136225055
5-bromo-4-cyclopropyl-2-piperidin-1-yl-1H-pyrimidin-6-one
CID 136225124
5-bromo-4-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 136225358
5-bromo-2-(4-methylpiperazin-1-yl)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136225402
5-bromo-2-(4-methylpiperazin-1-yl)-4-propyl-1H-pyrimidin-6-one
CID 136225814
5-bromo-4-cyclopropyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 136256180
5-bromo-4-ethyl-2-piperidin-1-yl-1H-pyrimidin-6-one
CID 136256434

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopiperidin-1-yl)-5-bromo-4-tert-butyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-aminopiperidin-1-yl)-5-bromo-4-tert-butyl-1H-pyrimidin-6-one (CID 141111979) is 2-(3-aminopiperidin-1-yl)-5-bromo-4-tert-butyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-aminopiperidin-1-yl)-5-bromo-4-tert-butyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-aminopiperidin-1-yl)-5-bromo-4-tert-butyl-1H-pyrimidin-6-one is CC(C)(C)c1nc(N2CCCC(N)C2)[nH]c(=O)c1Br.
What is the InChIKey of 2-(3-aminopiperidin-1-yl)-5-bromo-4-tert-butyl-1H-pyrimidin-6-one?
The InChIKey is MGLCJSGQZKPDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O/c1-13(2,3)10-9(14)11(19)17-12(16-10)18-6-4-5-8(15)7-18/h8H,4-7,15H2,1-3H3,(H,16,17,19).
What are the key properties of 2-(3-aminopiperidin-1-yl)-5-bromo-4-tert-butyl-1H-pyrimidin-6-one?
2-(3-aminopiperidin-1-yl)-5-bromo-4-tert-butyl-1H-pyrimidin-6-one has a molecular weight of 329.24 g/mol, XLogP of 1.76, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopiperidin-1-yl)-5-bromo-4-tert-butyl-1H-pyrimidin-6-one is sourced from PubChem (CID 141111979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).