5-bromo-2-(4-propan-2-ylpiperidin-1-yl)-1H-pyrimidin-6-one

C12H18BrN3O — CID 169304102

IUPAC5-bromo-2-(4-propan-2-ylpiperidin-1-yl)-1H-pyrimidin-6-one
SMILESCC(C)C1CCN(c2ncc(Br)c(=O)[nH]2)CC1
InChIInChI=1S/C12H18BrN3O/c1-8(2)9-3-5-16(6-4-9)12-14-7-10(13)11(17)15-12/h7-9H,3-6H2,1-2H3,(H,14,15,17)
InChIKeyLWJDVYUTDUMRRB-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.40
Rot. Bonds2

About 5-bromo-2-(4-propan-2-ylpiperidin-1-yl)-1H-pyrimidin-6-one

5-bromo-2-(4-propan-2-ylpiperidin-1-yl)-1H-pyrimidin-6-one (PubChem CID 169304102) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 5-bromo-2-(4-propan-2-ylpiperidin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-(4-propan-2-ylpiperidin-1-yl)-1H-pyrimidin-6-one
PubChem CID169304102
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name5-bromo-2-(4-propan-2-ylpiperidin-1-yl)-1H-pyrimidin-6-one
SMILESCC(C)C1CCN(c2ncc(Br)c(=O)[nH]2)CC1
InChIInChI=1S/C12H18BrN3O/c1-8(2)9-3-5-16(6-4-9)12-14-7-10(13)11(17)15-12/h7-9H,3-6H2,1-2H3,(H,14,15,17)
InChIKeyLWJDVYUTDUMRRB-UHFFFAOYSA-N
XLogP2.40
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-propan-2-ylpiperidin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-(4-propan-2-ylpiperidin-1-yl)-1H-pyrimidin-6-one (CID 169304102) is 5-bromo-2-(4-propan-2-ylpiperidin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-(4-propan-2-ylpiperidin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-(4-propan-2-ylpiperidin-1-yl)-1H-pyrimidin-6-one is CC(C)C1CCN(c2ncc(Br)c(=O)[nH]2)CC1.
What is the InChIKey of 5-bromo-2-(4-propan-2-ylpiperidin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is LWJDVYUTDUMRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-8(2)9-3-5-16(6-4-9)12-14-7-10(13)11(17)15-12/h7-9H,3-6H2,1-2H3,(H,14,15,17).
What are the key properties of 5-bromo-2-(4-propan-2-ylpiperidin-1-yl)-1H-pyrimidin-6-one?
5-bromo-2-(4-propan-2-ylpiperidin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 300.20 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-propan-2-ylpiperidin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 169304102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).