5-bromo-3-[[(1R,2R)-3-hydroxy-2-methyl-1-phenylpropyl]amino]-1H-pyrazin-2-one

C14H16BrN3O2 — CID 141324203

IUPAC5-bromo-3-[[(1R,2R)-3-hydroxy-2-methyl-1-phenylpropyl]amino]-1H-pyrazin-2-one
SMILESC[C@@H](CO)[C@@H](Nc1nc(Br)c[nH]c1=O)c1ccccc1
InChIInChI=1S/C14H16BrN3O2/c1-9(8-19)12(10-5-3-2-4-6-10)18-13-14(20)16-7-11(15)17-13/h2-7,9,12,19H,8H2,1H3,(H,16,20)(H,17,18)/t9-,12+/m0/s1
InChIKeyKUEDEDVPOXBGMW-JOYOIKCWSA-N
MW338.21 g/mol
LogP2.31
Rot. Bonds5

About 5-bromo-3-[[(1R,2R)-3-hydroxy-2-methyl-1-phenylpropyl]amino]-1H-pyrazin-2-one

5-bromo-3-[[(1R,2R)-3-hydroxy-2-methyl-1-phenylpropyl]amino]-1H-pyrazin-2-one (PubChem CID 141324203) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 5-bromo-3-[[(1R,2R)-3-hydroxy-2-methyl-1-phenylpropyl]amino]-1H-pyrazin-2-one.

Molecular Properties

Compound Name5-bromo-3-[[(1R,2R)-3-hydroxy-2-methyl-1-phenylpropyl]amino]-1H-pyrazin-2-one
PubChem CID141324203
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name5-bromo-3-[[(1R,2R)-3-hydroxy-2-methyl-1-phenylpropyl]amino]-1H-pyrazin-2-one
SMILESC[C@@H](CO)[C@@H](Nc1nc(Br)c[nH]c1=O)c1ccccc1
InChIInChI=1S/C14H16BrN3O2/c1-9(8-19)12(10-5-3-2-4-6-10)18-13-14(20)16-7-11(15)17-13/h2-7,9,12,19H,8H2,1H3,(H,16,20)(H,17,18)/t9-,12+/m0/s1
InChIKeyKUEDEDVPOXBGMW-JOYOIKCWSA-N
XLogP2.31
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-bromo-3-[[(1R,2R)-3-hydroxy-2-methyl-1-phenylpropyl]amino]-1H-pyrazin-2-one 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 5-bromo-3-[[(1R,2R)-3-hydroxy-2-methyl-1-phenylpropyl]amino]-1H-pyrazin-2-one?
The IUPAC name of 5-bromo-3-[[(1R,2R)-3-hydroxy-2-methyl-1-phenylpropyl]amino]-1H-pyrazin-2-one (CID 141324203) is 5-bromo-3-[[(1R,2R)-3-hydroxy-2-methyl-1-phenylpropyl]amino]-1H-pyrazin-2-one.
What is the SMILES notation for 5-bromo-3-[[(1R,2R)-3-hydroxy-2-methyl-1-phenylpropyl]amino]-1H-pyrazin-2-one?
The canonical SMILES for 5-bromo-3-[[(1R,2R)-3-hydroxy-2-methyl-1-phenylpropyl]amino]-1H-pyrazin-2-one is C[C@@H](CO)[C@@H](Nc1nc(Br)c[nH]c1=O)c1ccccc1.
What is the InChIKey of 5-bromo-3-[[(1R,2R)-3-hydroxy-2-methyl-1-phenylpropyl]amino]-1H-pyrazin-2-one?
The InChIKey is KUEDEDVPOXBGMW-JOYOIKCWSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-9(8-19)12(10-5-3-2-4-6-10)18-13-14(20)16-7-11(15)17-13/h2-7,9,12,19H,8H2,1H3,(H,16,20)(H,17,18)/t9-,12+/m0/s1.
What are the key properties of 5-bromo-3-[[(1R,2R)-3-hydroxy-2-methyl-1-phenylpropyl]amino]-1H-pyrazin-2-one?
5-bromo-3-[[(1R,2R)-3-hydroxy-2-methyl-1-phenylpropyl]amino]-1H-pyrazin-2-one has a molecular weight of 338.21 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[(1R,2R)-3-hydroxy-2-methyl-1-phenylpropyl]amino]-1H-pyrazin-2-one is sourced from PubChem (CID 141324203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).