5-bromo-4-(4-propylpiperidin-1-yl)-1H-pyrimidin-6-one

C12H18BrN3O — CID 136957737

IUPAC5-bromo-4-(4-propylpiperidin-1-yl)-1H-pyrimidin-6-one
SMILESCCCC1CCN(c2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C12H18BrN3O/c1-2-3-9-4-6-16(7-5-9)11-10(13)12(17)15-8-14-11/h8-9H,2-7H2,1H3,(H,14,15,17)
InChIKeySKVAANBJQHWPAK-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.55
Rot. Bonds3

About 5-bromo-4-(4-propylpiperidin-1-yl)-1H-pyrimidin-6-one

5-bromo-4-(4-propylpiperidin-1-yl)-1H-pyrimidin-6-one (PubChem CID 136957737) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 5-bromo-4-(4-propylpiperidin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(4-propylpiperidin-1-yl)-1H-pyrimidin-6-one
PubChem CID136957737
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name5-bromo-4-(4-propylpiperidin-1-yl)-1H-pyrimidin-6-one
SMILESCCCC1CCN(c2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C12H18BrN3O/c1-2-3-9-4-6-16(7-5-9)11-10(13)12(17)15-8-14-11/h8-9H,2-7H2,1H3,(H,14,15,17)
InChIKeySKVAANBJQHWPAK-UHFFFAOYSA-N
XLogP2.55
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(4-propylpiperidin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(4-propylpiperidin-1-yl)-1H-pyrimidin-6-one (CID 136957737) is 5-bromo-4-(4-propylpiperidin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(4-propylpiperidin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(4-propylpiperidin-1-yl)-1H-pyrimidin-6-one is CCCC1CCN(c2nc[nH]c(=O)c2Br)CC1.
What is the InChIKey of 5-bromo-4-(4-propylpiperidin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is SKVAANBJQHWPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-2-3-9-4-6-16(7-5-9)11-10(13)12(17)15-8-14-11/h8-9H,2-7H2,1H3,(H,14,15,17).
What are the key properties of 5-bromo-4-(4-propylpiperidin-1-yl)-1H-pyrimidin-6-one?
5-bromo-4-(4-propylpiperidin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 300.20 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(4-propylpiperidin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136957737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).