3-(2-bromophenyl)-1-[3-(pyrazin-2-ylamino)azetidin-1-yl]propan-1-one

C16H17BrN4O — CID 131703833

IUPAC3-(2-bromophenyl)-1-[3-(pyrazin-2-ylamino)azetidin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1Br)N1CC(Nc2cnccn2)C1
InChIInChI=1S/C16H17BrN4O/c17-14-4-2-1-3-12(14)5-6-16(22)21-10-13(11-21)20-15-9-18-7-8-19-15/h1-4,7-9,13H,5-6,10-11H2,(H,19,20)
InChIKeySEAOZNXJEDOEPO-UHFFFAOYSA-N
MW361.24 g/mol
LogP2.49
Rot. Bonds5

About 3-(2-bromophenyl)-1-[3-(pyrazin-2-ylamino)azetidin-1-yl]propan-1-one

3-(2-bromophenyl)-1-[3-(pyrazin-2-ylamino)azetidin-1-yl]propan-1-one (PubChem CID 131703833) has the molecular formula C16H17BrN4O and a molecular weight of 361.24 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-[3-(pyrazin-2-ylamino)azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-[3-(pyrazin-2-ylamino)azetidin-1-yl]propan-1-one
PubChem CID131703833
Molecular FormulaC16H17BrN4O
Molecular Weight361.24 g/mol
Exact Mass360.06
IUPAC Name3-(2-bromophenyl)-1-[3-(pyrazin-2-ylamino)azetidin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1Br)N1CC(Nc2cnccn2)C1
InChIInChI=1S/C16H17BrN4O/c17-14-4-2-1-3-12(14)5-6-16(22)21-10-13(11-21)20-15-9-18-7-8-19-15/h1-4,7-9,13H,5-6,10-11H2,(H,19,20)
InChIKeySEAOZNXJEDOEPO-UHFFFAOYSA-N
XLogP2.49
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-bromophenyl)-1-[(3R)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124575658
2-phenyl-1-[3-(pyrazin-2-ylamino)pyrrolidin-1-yl]ethanone
CID 167905138
3-phenyl-1-[3-(pyrimidin-4-ylamino)azetidin-1-yl]propan-1-one
CID 166315716
3-(2-bromophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 124590235
3-(2-bromophenyl)-1-(3-ethylsulfonylazetidin-1-yl)propan-1-one
CID 121164365
3-(2-bromophenyl)-1-[3-(1,3-thiazol-2-yloxy)azetidin-1-yl]propan-1-one
CID 90627522
3-(2-bromophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one
CID 121190953
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(2-bromophenyl)propan-1-one
CID 120746341
3-(2-bromophenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]propan-1-one
CID 121150437
1-[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-thiophen-2-ylpropan-1-one
CID 110138983
3-(2-bromophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
CID 71940123
4-[3-(2-bromophenyl)propanoyl]-1-(1,3-thiazol-2-yl)piperazin-2-one
CID 134161279

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-[3-(pyrazin-2-ylamino)azetidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-bromophenyl)-1-[3-(pyrazin-2-ylamino)azetidin-1-yl]propan-1-one (CID 131703833) is 3-(2-bromophenyl)-1-[3-(pyrazin-2-ylamino)azetidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-bromophenyl)-1-[3-(pyrazin-2-ylamino)azetidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-bromophenyl)-1-[3-(pyrazin-2-ylamino)azetidin-1-yl]propan-1-one is O=C(CCc1ccccc1Br)N1CC(Nc2cnccn2)C1.
What is the InChIKey of 3-(2-bromophenyl)-1-[3-(pyrazin-2-ylamino)azetidin-1-yl]propan-1-one?
The InChIKey is SEAOZNXJEDOEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O/c17-14-4-2-1-3-12(14)5-6-16(22)21-10-13(11-21)20-15-9-18-7-8-19-15/h1-4,7-9,13H,5-6,10-11H2,(H,19,20).
What are the key properties of 3-(2-bromophenyl)-1-[3-(pyrazin-2-ylamino)azetidin-1-yl]propan-1-one?
3-(2-bromophenyl)-1-[3-(pyrazin-2-ylamino)azetidin-1-yl]propan-1-one has a molecular weight of 361.24 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-[3-(pyrazin-2-ylamino)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 131703833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).