3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]methyl]-6-tert-butylpyrimidin-4-one

C19H24BrN3O3 — CID 126944215

IUPAC3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]methyl]-6-tert-butylpyrimidin-4-one
SMILESCC(C)(C)c1cc(=O)n(CC2CCN(C(=O)c3ccc(Br)o3)CC2)cn1
InChIInChI=1S/C19H24BrN3O3/c1-19(2,3)15-10-17(24)23(12-21-15)11-13-6-8-22(9-7-13)18(25)14-4-5-16(20)26-14/h4-5,10,12-13H,6-9,11H2,1-3H3
InChIKeyZYOSBCLUNYWBGS-UHFFFAOYSA-N
MW422.32 g/mol
LogP3.45
Rot. Bonds3

About 3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]methyl]-6-tert-butylpyrimidin-4-one

3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]methyl]-6-tert-butylpyrimidin-4-one (PubChem CID 126944215) has the molecular formula C19H24BrN3O3 and a molecular weight of 422.32 g/mol. Its IUPAC name is 3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]methyl]-6-tert-butylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]methyl]-6-tert-butylpyrimidin-4-one
PubChem CID126944215
Molecular FormulaC19H24BrN3O3
Molecular Weight422.32 g/mol
Exact Mass421.10
IUPAC Name3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]methyl]-6-tert-butylpyrimidin-4-one
SMILESCC(C)(C)c1cc(=O)n(CC2CCN(C(=O)c3ccc(Br)o3)CC2)cn1
InChIInChI=1S/C19H24BrN3O3/c1-19(2,3)15-10-17(24)23(12-21-15)11-13-6-8-22(9-7-13)18(25)14-4-5-16(20)26-14/h4-5,10,12-13H,6-9,11H2,1-3H3
InChIKeyZYOSBCLUNYWBGS-UHFFFAOYSA-N
XLogP3.45
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-tert-butyl-3-[[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944272
6-tert-butyl-3-[[1-(oxolane-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944242
(5-bromofuran-2-yl)-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]methanone
CID 90493421
6-tert-butyl-3-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944221
6-tert-butyl-3-[[1-(3-methoxy-2-methylindazole-6-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944296
(5-bromofuran-2-yl)-[4-(bromomethyl)piperidin-1-yl]methanone
CID 80678565
(5-bromofuran-2-yl)-(4-propylazepan-1-yl)methanone
CID 49008152
6-tert-butyl-3-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944619
3-[[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943369
6-tert-butyl-3-[[1-[(1,1-dioxothian-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944581
7-[[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one
CID 126944440
6-tert-butyl-3-[[1-(2-imidazol-1-ylethyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944524

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]methyl]-6-tert-butylpyrimidin-4-one?
The IUPAC name of 3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]methyl]-6-tert-butylpyrimidin-4-one (CID 126944215) is 3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]methyl]-6-tert-butylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]methyl]-6-tert-butylpyrimidin-4-one?
The canonical SMILES for 3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]methyl]-6-tert-butylpyrimidin-4-one is CC(C)(C)c1cc(=O)n(CC2CCN(C(=O)c3ccc(Br)o3)CC2)cn1.
What is the InChIKey of 3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]methyl]-6-tert-butylpyrimidin-4-one?
The InChIKey is ZYOSBCLUNYWBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O3/c1-19(2,3)15-10-17(24)23(12-21-15)11-13-6-8-22(9-7-13)18(25)14-4-5-16(20)26-14/h4-5,10,12-13H,6-9,11H2,1-3H3.
What are the key properties of 3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]methyl]-6-tert-butylpyrimidin-4-one?
3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]methyl]-6-tert-butylpyrimidin-4-one has a molecular weight of 422.32 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]methyl]-6-tert-butylpyrimidin-4-one is sourced from PubChem (CID 126944215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).