4-[5-bromo-3-[2-(dimethylamino)ethylideneamino]pyrazin-2-yl]piperazine-1-carboxylic acid

C13H19BrN6O2 — CID 87392572

IUPAC4-[5-bromo-3-[2-(dimethylamino)ethylideneamino]pyrazin-2-yl]piperazine-1-carboxylic acid
SMILESCN(C)C/C=N/c1nc(Br)cnc1N1CCN(C(=O)O)CC1
InChIInChI=1S/C13H19BrN6O2/c1-18(2)4-3-15-11-12(16-9-10(14)17-11)19-5-7-20(8-6-19)13(21)22/h3,9H,4-8H2,1-2H3,(H,21,22)/b15-3+
InChIKeySDAMAXKCLCPKCL-CRKCGEKBSA-N
MW371.24 g/mol
LogP1.30
Rot. Bonds4

About 4-[5-bromo-3-[2-(dimethylamino)ethylideneamino]pyrazin-2-yl]piperazine-1-carboxylic acid

4-[5-bromo-3-[2-(dimethylamino)ethylideneamino]pyrazin-2-yl]piperazine-1-carboxylic acid (PubChem CID 87392572) has the molecular formula C13H19BrN6O2 and a molecular weight of 371.24 g/mol. Its IUPAC name is 4-[5-bromo-3-[2-(dimethylamino)ethylideneamino]pyrazin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-bromo-3-[2-(dimethylamino)ethylideneamino]pyrazin-2-yl]piperazine-1-carboxylic acid
PubChem CID87392572
Molecular FormulaC13H19BrN6O2
Molecular Weight371.24 g/mol
Exact Mass370.08
IUPAC Name4-[5-bromo-3-[2-(dimethylamino)ethylideneamino]pyrazin-2-yl]piperazine-1-carboxylic acid
SMILESCN(C)C/C=N/c1nc(Br)cnc1N1CCN(C(=O)O)CC1
InChIInChI=1S/C13H19BrN6O2/c1-18(2)4-3-15-11-12(16-9-10(14)17-11)19-5-7-20(8-6-19)13(21)22/h3,9H,4-8H2,1-2H3,(H,21,22)/b15-3+
InChIKeySDAMAXKCLCPKCL-CRKCGEKBSA-N
XLogP1.30
TPSA85.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.24
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-amino-5-bromopyrazin-2-yl)piperazine-1-carboxylic acid
CID 87383897
4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylic acid
CID 87370649
4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carboxylic acid
CID 141315989
4-(6-bromo-3-pyrrol-1-ylpyrazin-2-yl)oxypiperidine-1-carboxylic acid
CID 87818802
1-[4-(5-bromo-3-methyl-2-pyridinyl)piperazin-1-yl]-2-(dimethylamino)ethanone
CID 133373725
4-(5-bromoimidazo[1,2-a]pyrazin-8-yl)piperazine-1-carboxylic acid
CID 87383524
4-(5-ethylpyrimidin-4-yl)piperazine-1-carboxylic acid
CID 166794104
4-(4-amino-5-bromopyrimidin-2-yl)piperazine-1-carboxylic acid
CID 67394845
4-(3-amino-6-bromopyrazin-2-yl)oxypiperidine-1-carboxylic acid
CID 87370877
4-(5-cyclopentyl-3-methyl-2-pyridinyl)piperazine-1-carboxylic acid
CID 67380856
4-[3-chloro-5-(2-hydroxypropylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 68916173
4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 123796335

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-3-[2-(dimethylamino)ethylideneamino]pyrazin-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[5-bromo-3-[2-(dimethylamino)ethylideneamino]pyrazin-2-yl]piperazine-1-carboxylic acid (CID 87392572) is 4-[5-bromo-3-[2-(dimethylamino)ethylideneamino]pyrazin-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[5-bromo-3-[2-(dimethylamino)ethylideneamino]pyrazin-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[5-bromo-3-[2-(dimethylamino)ethylideneamino]pyrazin-2-yl]piperazine-1-carboxylic acid is CN(C)C/C=N/c1nc(Br)cnc1N1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[5-bromo-3-[2-(dimethylamino)ethylideneamino]pyrazin-2-yl]piperazine-1-carboxylic acid?
The InChIKey is SDAMAXKCLCPKCL-CRKCGEKBSA-N. The full InChI is InChI=1S/C13H19BrN6O2/c1-18(2)4-3-15-11-12(16-9-10(14)17-11)19-5-7-20(8-6-19)13(21)22/h3,9H,4-8H2,1-2H3,(H,21,22)/b15-3+.
What are the key properties of 4-[5-bromo-3-[2-(dimethylamino)ethylideneamino]pyrazin-2-yl]piperazine-1-carboxylic acid?
4-[5-bromo-3-[2-(dimethylamino)ethylideneamino]pyrazin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 371.24 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-3-[2-(dimethylamino)ethylideneamino]pyrazin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 87392572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).