1-[(6R)-4-(5-bromopyrimidin-2-yl)-2-cyclobutyl-6-methylpiperazin-1-yl]-2-hydroxyethanone

C15H21BrN4O2 — CID 145171862

IUPAC1-[(6R)-4-(5-bromopyrimidin-2-yl)-2-cyclobutyl-6-methylpiperazin-1-yl]-2-hydroxyethanone
SMILESC[C@@H]1CN(c2ncc(Br)cn2)CC(C2CCC2)N1C(=O)CO
InChIInChI=1S/C15H21BrN4O2/c1-10-7-19(15-17-5-12(16)6-18-15)8-13(11-3-2-4-11)20(10)14(22)9-21/h5-6,10-11,13,21H,2-4,7-9H2,1H3/t10-,13?/m1/s1
InChIKeyWTYWVBUHSFEKTB-VUUHIHSGSA-N
MW369.26 g/mol
LogP1.44
Rot. Bonds3

About 1-[(6R)-4-(5-bromopyrimidin-2-yl)-2-cyclobutyl-6-methylpiperazin-1-yl]-2-hydroxyethanone

1-[(6R)-4-(5-bromopyrimidin-2-yl)-2-cyclobutyl-6-methylpiperazin-1-yl]-2-hydroxyethanone (PubChem CID 145171862) has the molecular formula C15H21BrN4O2 and a molecular weight of 369.26 g/mol. Its IUPAC name is 1-[(6R)-4-(5-bromopyrimidin-2-yl)-2-cyclobutyl-6-methylpiperazin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(6R)-4-(5-bromopyrimidin-2-yl)-2-cyclobutyl-6-methylpiperazin-1-yl]-2-hydroxyethanone
PubChem CID145171862
Molecular FormulaC15H21BrN4O2
Molecular Weight369.26 g/mol
Exact Mass368.08
IUPAC Name1-[(6R)-4-(5-bromopyrimidin-2-yl)-2-cyclobutyl-6-methylpiperazin-1-yl]-2-hydroxyethanone
SMILESC[C@@H]1CN(c2ncc(Br)cn2)CC(C2CCC2)N1C(=O)CO
InChIInChI=1S/C15H21BrN4O2/c1-10-7-19(15-17-5-12(16)6-18-15)8-13(11-3-2-4-11)20(10)14(22)9-21/h5-6,10-11,13,21H,2-4,7-9H2,1H3/t10-,13?/m1/s1
InChIKeyWTYWVBUHSFEKTB-VUUHIHSGSA-N
XLogP1.44
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-4-(5-bromopyrimidin-2-yl)-2-cyclobutyl-6-methylpiperazin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(6R)-4-(5-bromopyrimidin-2-yl)-2-cyclobutyl-6-methylpiperazin-1-yl]-2-hydroxyethanone (CID 145171862) is 1-[(6R)-4-(5-bromopyrimidin-2-yl)-2-cyclobutyl-6-methylpiperazin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(6R)-4-(5-bromopyrimidin-2-yl)-2-cyclobutyl-6-methylpiperazin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(6R)-4-(5-bromopyrimidin-2-yl)-2-cyclobutyl-6-methylpiperazin-1-yl]-2-hydroxyethanone is C[C@@H]1CN(c2ncc(Br)cn2)CC(C2CCC2)N1C(=O)CO.
What is the InChIKey of 1-[(6R)-4-(5-bromopyrimidin-2-yl)-2-cyclobutyl-6-methylpiperazin-1-yl]-2-hydroxyethanone?
The InChIKey is WTYWVBUHSFEKTB-VUUHIHSGSA-N. The full InChI is InChI=1S/C15H21BrN4O2/c1-10-7-19(15-17-5-12(16)6-18-15)8-13(11-3-2-4-11)20(10)14(22)9-21/h5-6,10-11,13,21H,2-4,7-9H2,1H3/t10-,13?/m1/s1.
What are the key properties of 1-[(6R)-4-(5-bromopyrimidin-2-yl)-2-cyclobutyl-6-methylpiperazin-1-yl]-2-hydroxyethanone?
1-[(6R)-4-(5-bromopyrimidin-2-yl)-2-cyclobutyl-6-methylpiperazin-1-yl]-2-hydroxyethanone has a molecular weight of 369.26 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-4-(5-bromopyrimidin-2-yl)-2-cyclobutyl-6-methylpiperazin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 145171862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).