1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylic acid

C10H12BrN3O2 — CID 2761041

IUPAC1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C10H12BrN3O2/c11-8-5-12-10(13-6-8)14-3-1-7(2-4-14)9(15)16/h5-7H,1-4H2,(H,15,16)
InChIKeyNKCDUFJDLOFCEE-UHFFFAOYSA-N
MW286.13 g/mol
LogP1.54
Rot. Bonds2

About 1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylic acid

1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylic acid (PubChem CID 2761041) has the molecular formula C10H12BrN3O2 and a molecular weight of 286.13 g/mol. Its IUPAC name is 1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylic acid
PubChem CID2761041
Molecular FormulaC10H12BrN3O2
Molecular Weight286.13 g/mol
Exact Mass285.01
IUPAC Name1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C10H12BrN3O2/c11-8-5-12-10(13-6-8)14-3-1-7(2-4-14)9(15)16/h5-7H,1-4H2,(H,15,16)
InChIKeyNKCDUFJDLOFCEE-UHFFFAOYSA-N
XLogP1.54
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylic acid (CID 2761041) is 1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ncc(Br)cn2)CC1.
What is the InChIKey of 1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylic acid?
The InChIKey is NKCDUFJDLOFCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O2/c11-8-5-12-10(13-6-8)14-3-1-7(2-4-14)9(15)16/h5-7H,1-4H2,(H,15,16).
What are the key properties of 1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylic acid?
1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylic acid has a molecular weight of 286.13 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 2761041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).