1-(5-bromo-4-methylpyrimidin-2-yl)piperidine-4-carbonitrile

C11H13BrN4 — CID 90000857

IUPAC1-(5-bromo-4-methylpyrimidin-2-yl)piperidine-4-carbonitrile
SMILESCc1nc(N2CCC(C#N)CC2)ncc1Br
InChIInChI=1S/C11H13BrN4/c1-8-10(12)7-14-11(15-8)16-4-2-9(6-13)3-5-16/h7,9H,2-5H2,1H3
InChIKeyFSDPHEVFBRKWFL-UHFFFAOYSA-N
MW281.16 g/mol
LogP2.29
Rot. Bonds1

About 1-(5-bromo-4-methylpyrimidin-2-yl)piperidine-4-carbonitrile

1-(5-bromo-4-methylpyrimidin-2-yl)piperidine-4-carbonitrile (PubChem CID 90000857) has the molecular formula C11H13BrN4 and a molecular weight of 281.16 g/mol. Its IUPAC name is 1-(5-bromo-4-methylpyrimidin-2-yl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(5-bromo-4-methylpyrimidin-2-yl)piperidine-4-carbonitrile
PubChem CID90000857
Molecular FormulaC11H13BrN4
Molecular Weight281.16 g/mol
Exact Mass280.03
IUPAC Name1-(5-bromo-4-methylpyrimidin-2-yl)piperidine-4-carbonitrile
SMILESCc1nc(N2CCC(C#N)CC2)ncc1Br
InChIInChI=1S/C11H13BrN4/c1-8-10(12)7-14-11(15-8)16-4-2-9(6-13)3-5-16/h7,9H,2-5H2,1H3
InChIKeyFSDPHEVFBRKWFL-UHFFFAOYSA-N
XLogP2.29
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(5-bromo-4-methylpyrimidin-2-yl)piperidine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methylpyrimidin-2-yl)piperidine-4-carbonitrile?
The IUPAC name of 1-(5-bromo-4-methylpyrimidin-2-yl)piperidine-4-carbonitrile (CID 90000857) is 1-(5-bromo-4-methylpyrimidin-2-yl)piperidine-4-carbonitrile.
What is the SMILES notation for 1-(5-bromo-4-methylpyrimidin-2-yl)piperidine-4-carbonitrile?
The canonical SMILES for 1-(5-bromo-4-methylpyrimidin-2-yl)piperidine-4-carbonitrile is Cc1nc(N2CCC(C#N)CC2)ncc1Br.
What is the InChIKey of 1-(5-bromo-4-methylpyrimidin-2-yl)piperidine-4-carbonitrile?
The InChIKey is FSDPHEVFBRKWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4/c1-8-10(12)7-14-11(15-8)16-4-2-9(6-13)3-5-16/h7,9H,2-5H2,1H3.
What are the key properties of 1-(5-bromo-4-methylpyrimidin-2-yl)piperidine-4-carbonitrile?
1-(5-bromo-4-methylpyrimidin-2-yl)piperidine-4-carbonitrile has a molecular weight of 281.16 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methylpyrimidin-2-yl)piperidine-4-carbonitrile is sourced from PubChem (CID 90000857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).