(5-bromopyrimidin-2-yl)-(4-hydroxy-3,3-dimethylpiperidin-1-yl)methanone

C12H16BrN3O2 — CID 70896546

IUPAC(5-bromopyrimidin-2-yl)-(4-hydroxy-3,3-dimethylpiperidin-1-yl)methanone
SMILESCC1(C)CN(C(=O)c2ncc(Br)cn2)CCC1O
InChIInChI=1S/C12H16BrN3O2/c1-12(2)7-16(4-3-9(12)17)11(18)10-14-5-8(13)6-15-10/h5-6,9,17H,3-4,7H2,1-2H3
InChIKeyOEZWKPFGJMJJJB-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.47
Rot. Bonds1

About (5-bromopyrimidin-2-yl)-(4-hydroxy-3,3-dimethylpiperidin-1-yl)methanone

(5-bromopyrimidin-2-yl)-(4-hydroxy-3,3-dimethylpiperidin-1-yl)methanone (PubChem CID 70896546) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is (5-bromopyrimidin-2-yl)-(4-hydroxy-3,3-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(5-bromopyrimidin-2-yl)-(4-hydroxy-3,3-dimethylpiperidin-1-yl)methanone
PubChem CID70896546
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name(5-bromopyrimidin-2-yl)-(4-hydroxy-3,3-dimethylpiperidin-1-yl)methanone
SMILESCC1(C)CN(C(=O)c2ncc(Br)cn2)CCC1O
InChIInChI=1S/C12H16BrN3O2/c1-12(2)7-16(4-3-9(12)17)11(18)10-14-5-8(13)6-15-10/h5-6,9,17H,3-4,7H2,1-2H3
InChIKeyOEZWKPFGJMJJJB-UHFFFAOYSA-N
XLogP1.47
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-bromopyrimidin-2-yl)-(4-hydroxy-3,3-dimethylpiperidin-1-yl)methanone?
The IUPAC name of (5-bromopyrimidin-2-yl)-(4-hydroxy-3,3-dimethylpiperidin-1-yl)methanone (CID 70896546) is (5-bromopyrimidin-2-yl)-(4-hydroxy-3,3-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for (5-bromopyrimidin-2-yl)-(4-hydroxy-3,3-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for (5-bromopyrimidin-2-yl)-(4-hydroxy-3,3-dimethylpiperidin-1-yl)methanone is CC1(C)CN(C(=O)c2ncc(Br)cn2)CCC1O.
What is the InChIKey of (5-bromopyrimidin-2-yl)-(4-hydroxy-3,3-dimethylpiperidin-1-yl)methanone?
The InChIKey is OEZWKPFGJMJJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-12(2)7-16(4-3-9(12)17)11(18)10-14-5-8(13)6-15-10/h5-6,9,17H,3-4,7H2,1-2H3.
What are the key properties of (5-bromopyrimidin-2-yl)-(4-hydroxy-3,3-dimethylpiperidin-1-yl)methanone?
(5-bromopyrimidin-2-yl)-(4-hydroxy-3,3-dimethylpiperidin-1-yl)methanone has a molecular weight of 314.18 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromopyrimidin-2-yl)-(4-hydroxy-3,3-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 70896546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).