1-[(3R)-4-(5-bromopyrimidin-2-yl)-3-methylpiperazin-1-yl]ethanone

C11H15BrN4O — CID 122617208

IUPAC1-[(3R)-4-(5-bromopyrimidin-2-yl)-3-methylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ncc(Br)cn2)[C@H](C)C1
InChIInChI=1S/C11H15BrN4O/c1-8-7-15(9(2)17)3-4-16(8)11-13-5-10(12)6-14-11/h5-6,8H,3-4,7H2,1-2H3/t8-/m1/s1
InChIKeyYRODSXYOXNIGDO-MRVPVSSYSA-N
MW299.17 g/mol
LogP1.30
Rot. Bonds1

About 1-[(3R)-4-(5-bromopyrimidin-2-yl)-3-methylpiperazin-1-yl]ethanone

1-[(3R)-4-(5-bromopyrimidin-2-yl)-3-methylpiperazin-1-yl]ethanone (PubChem CID 122617208) has the molecular formula C11H15BrN4O and a molecular weight of 299.17 g/mol. Its IUPAC name is 1-[(3R)-4-(5-bromopyrimidin-2-yl)-3-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-4-(5-bromopyrimidin-2-yl)-3-methylpiperazin-1-yl]ethanone
PubChem CID122617208
Molecular FormulaC11H15BrN4O
Molecular Weight299.17 g/mol
Exact Mass298.04
IUPAC Name1-[(3R)-4-(5-bromopyrimidin-2-yl)-3-methylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ncc(Br)cn2)[C@H](C)C1
InChIInChI=1S/C11H15BrN4O/c1-8-7-15(9(2)17)3-4-16(8)11-13-5-10(12)6-14-11/h5-6,8H,3-4,7H2,1-2H3/t8-/m1/s1
InChIKeyYRODSXYOXNIGDO-MRVPVSSYSA-N
XLogP1.30
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3R)-4-(5-bromopyrimidin-2-yl)-3-methylpiperazin-1-yl]ethanone 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-[(3R)-4-(5-bromopyrimidin-2-yl)-3-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[(3R)-4-(5-bromopyrimidin-2-yl)-3-methylpiperazin-1-yl]ethanone (CID 122617208) is 1-[(3R)-4-(5-bromopyrimidin-2-yl)-3-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R)-4-(5-bromopyrimidin-2-yl)-3-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[(3R)-4-(5-bromopyrimidin-2-yl)-3-methylpiperazin-1-yl]ethanone is CC(=O)N1CCN(c2ncc(Br)cn2)[C@H](C)C1.
What is the InChIKey of 1-[(3R)-4-(5-bromopyrimidin-2-yl)-3-methylpiperazin-1-yl]ethanone?
The InChIKey is YRODSXYOXNIGDO-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H15BrN4O/c1-8-7-15(9(2)17)3-4-16(8)11-13-5-10(12)6-14-11/h5-6,8H,3-4,7H2,1-2H3/t8-/m1/s1.
What are the key properties of 1-[(3R)-4-(5-bromopyrimidin-2-yl)-3-methylpiperazin-1-yl]ethanone?
1-[(3R)-4-(5-bromopyrimidin-2-yl)-3-methylpiperazin-1-yl]ethanone has a molecular weight of 299.17 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-(5-bromopyrimidin-2-yl)-3-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 122617208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).