3-[[(2R)-2-(2-bromophenoxy)propyl]amino]-1-methylpyrazin-2-one

C14H16BrN3O2 — CID 97221043

IUPAC3-[[(2R)-2-(2-bromophenoxy)propyl]amino]-1-methylpyrazin-2-one
SMILESC[C@H](CNc1nccn(C)c1=O)Oc1ccccc1Br
InChIInChI=1S/C14H16BrN3O2/c1-10(20-12-6-4-3-5-11(12)15)9-17-13-14(19)18(2)8-7-16-13/h3-8,10H,9H2,1-2H3,(H,16,17)/t10-/m1/s1
InChIKeyFHCLGARILDMUFI-SNVBAGLBSA-N
MW338.20 g/mol
LogP2.42
Rot. Bonds5

About 3-[[(2R)-2-(2-bromophenoxy)propyl]amino]-1-methylpyrazin-2-one

3-[[(2R)-2-(2-bromophenoxy)propyl]amino]-1-methylpyrazin-2-one (PubChem CID 97221043) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.20 g/mol. Its IUPAC name is 3-[[(2R)-2-(2-bromophenoxy)propyl]amino]-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-[[(2R)-2-(2-bromophenoxy)propyl]amino]-1-methylpyrazin-2-one
PubChem CID97221043
Molecular FormulaC14H16BrN3O2
Molecular Weight338.20 g/mol
Exact Mass337.04
IUPAC Name3-[[(2R)-2-(2-bromophenoxy)propyl]amino]-1-methylpyrazin-2-one
SMILESC[C@H](CNc1nccn(C)c1=O)Oc1ccccc1Br
InChIInChI=1S/C14H16BrN3O2/c1-10(20-12-6-4-3-5-11(12)15)9-17-13-14(19)18(2)8-7-16-13/h3-8,10H,9H2,1-2H3,(H,16,17)/t10-/m1/s1
InChIKeyFHCLGARILDMUFI-SNVBAGLBSA-N
XLogP2.42
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-(2-bromophenoxy)propyl]amino]-1-methylpyrazin-2-one?
The IUPAC name of 3-[[(2R)-2-(2-bromophenoxy)propyl]amino]-1-methylpyrazin-2-one (CID 97221043) is 3-[[(2R)-2-(2-bromophenoxy)propyl]amino]-1-methylpyrazin-2-one.
What is the SMILES notation for 3-[[(2R)-2-(2-bromophenoxy)propyl]amino]-1-methylpyrazin-2-one?
The canonical SMILES for 3-[[(2R)-2-(2-bromophenoxy)propyl]amino]-1-methylpyrazin-2-one is C[C@H](CNc1nccn(C)c1=O)Oc1ccccc1Br.
What is the InChIKey of 3-[[(2R)-2-(2-bromophenoxy)propyl]amino]-1-methylpyrazin-2-one?
The InChIKey is FHCLGARILDMUFI-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-10(20-12-6-4-3-5-11(12)15)9-17-13-14(19)18(2)8-7-16-13/h3-8,10H,9H2,1-2H3,(H,16,17)/t10-/m1/s1.
What are the key properties of 3-[[(2R)-2-(2-bromophenoxy)propyl]amino]-1-methylpyrazin-2-one?
3-[[(2R)-2-(2-bromophenoxy)propyl]amino]-1-methylpyrazin-2-one has a molecular weight of 338.20 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-(2-bromophenoxy)propyl]amino]-1-methylpyrazin-2-one is sourced from PubChem (CID 97221043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).