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

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Related Compounds

1-[(3S)-4-(5-bromopyrimidin-2-yl)-3-methylpiperazin-1-yl]-2-hydroxyethanone
CID 122621174
1-[(3R)-4-(5-tert-butylpyrimidin-2-yl)-3-methylpiperazin-1-yl]ethanone
CID 167420915
1-[(3S)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 99867847
6-[2-(4-acetyl-2-methylpiperazin-1-yl)pyrimidin-5-yl]-2-methyl-1H-indazol-3-one
CID 122620398
ethyl 2-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 166280889
tert-butyl (3S)-3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442298
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753
1-(5-bromopyrimidin-2-yl)-2-methylpiperidin-4-amine
CID 115313485
tert-butyl 4-[5-[(4-bromo-2-fluorophenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
CID 67037362
4-(5-bromopyrimidin-2-yl)-3-methylpiperazine-1-carbaldehyde;1-ethoxybutane
CID 145171547
2-(4-acetyl-2-methylpiperazin-1-yl)-4-(2-methylsulfonylanilino)pyrimidine-5-carboxamide
CID 176858343
2-(4-acetyl-2-methylpiperazin-1-yl)-N-methyl-4-(2-methylsulfonylanilino)pyrimidine-5-carboxamide
CID 176858344

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).