5-[2-(4-bromophenyl)-3-methylmorpholin-4-yl]pyrazine-2-carboxylic acid

C16H16BrN3O3 — CID 122054591

IUPAC5-[2-(4-bromophenyl)-3-methylmorpholin-4-yl]pyrazine-2-carboxylic acid
SMILESCC1C(c2ccc(Br)cc2)OCCN1c1cnc(C(=O)O)cn1
InChIInChI=1S/C16H16BrN3O3/c1-10-15(11-2-4-12(17)5-3-11)23-7-6-20(10)14-9-18-13(8-19-14)16(21)22/h2-5,8-10,15H,6-7H2,1H3,(H,21,22)
InChIKeyZASFFCVKYJHGOJ-UHFFFAOYSA-N
MW378.23 g/mol
LogP2.90
Rot. Bonds3

About 5-[2-(4-bromophenyl)-3-methylmorpholin-4-yl]pyrazine-2-carboxylic acid

5-[2-(4-bromophenyl)-3-methylmorpholin-4-yl]pyrazine-2-carboxylic acid (PubChem CID 122054591) has the molecular formula C16H16BrN3O3 and a molecular weight of 378.23 g/mol. Its IUPAC name is 5-[2-(4-bromophenyl)-3-methylmorpholin-4-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(4-bromophenyl)-3-methylmorpholin-4-yl]pyrazine-2-carboxylic acid
PubChem CID122054591
Molecular FormulaC16H16BrN3O3
Molecular Weight378.23 g/mol
Exact Mass377.04
IUPAC Name5-[2-(4-bromophenyl)-3-methylmorpholin-4-yl]pyrazine-2-carboxylic acid
SMILESCC1C(c2ccc(Br)cc2)OCCN1c1cnc(C(=O)O)cn1
InChIInChI=1S/C16H16BrN3O3/c1-10-15(11-2-4-12(17)5-3-11)23-7-6-20(10)14-9-18-13(8-19-14)16(21)22/h2-5,8-10,15H,6-7H2,1H3,(H,21,22)
InChIKeyZASFFCVKYJHGOJ-UHFFFAOYSA-N
XLogP2.90
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Benzyl 3-(6-azaspiro[2.5]octan-6-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrazine-2-carboxylate;ethane
CID 153625480
Benzyl 3-(6-azaspiro[2.5]octan-6-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrazine-2-carboxylate
CID 153625481
6-[4-(4-Fluorophenyl)-4-hydroxypiperidin-1-yl]pyrazine-2-carboxylic acid
CID 155256621
Methyl 5-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrazine-2-carboxylate
CID 75427286
methyl 5-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrazine-2-carboxylate
CID 97321480
methyl 5-[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrazine-2-carboxylate
CID 97321481
5-[2-(4-Fluorophenyl)morpholin-4-yl]pyrazine-2-carboxylic acid
CID 122047532
5-[2-(3-Fluorophenyl)morpholin-4-yl]pyrazine-2-carboxylic acid
CID 122048003
5-[[1-(4-Fluorophenyl)-1-methoxypropan-2-yl]amino]pyrazine-2-carboxylic acid
CID 122050305
5-[[1-(2-Fluorophenyl)-1-methoxypropan-2-yl]amino]pyrazine-2-carboxylic acid
CID 122050315
5-[2-[4-(Trifluoromethyl)phenyl]morpholin-4-yl]pyrazine-2-carboxylic acid
CID 122050969
5-[[2-(4-Fluorophenyl)oxan-4-yl]amino]pyrazine-2-carboxylic acid
CID 122051569

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-bromophenyl)-3-methylmorpholin-4-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[2-(4-bromophenyl)-3-methylmorpholin-4-yl]pyrazine-2-carboxylic acid (CID 122054591) is 5-[2-(4-bromophenyl)-3-methylmorpholin-4-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[2-(4-bromophenyl)-3-methylmorpholin-4-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[2-(4-bromophenyl)-3-methylmorpholin-4-yl]pyrazine-2-carboxylic acid is CC1C(c2ccc(Br)cc2)OCCN1c1cnc(C(=O)O)cn1.
What is the InChIKey of 5-[2-(4-bromophenyl)-3-methylmorpholin-4-yl]pyrazine-2-carboxylic acid?
The InChIKey is ZASFFCVKYJHGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O3/c1-10-15(11-2-4-12(17)5-3-11)23-7-6-20(10)14-9-18-13(8-19-14)16(21)22/h2-5,8-10,15H,6-7H2,1H3,(H,21,22).
What are the key properties of 5-[2-(4-bromophenyl)-3-methylmorpholin-4-yl]pyrazine-2-carboxylic acid?
5-[2-(4-bromophenyl)-3-methylmorpholin-4-yl]pyrazine-2-carboxylic acid has a molecular weight of 378.23 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-bromophenyl)-3-methylmorpholin-4-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122054591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).