4-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]piperazine-1-carboximidamide

C15H17Cl2N7S — CID 175390891

IUPAC4-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]piperazine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCN(c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2)CC1
InChIInChI=1S/C15H17Cl2N7S/c16-9-2-1-3-10(12(9)17)25-14-13(18)22-11(8-21-14)23-4-6-24(7-5-23)15(19)20/h1-3,8H,4-7H2,(H2,18,22)(H3,19,20)
InChIKeyIRLYVPGHYPHHMW-UHFFFAOYSA-N
MW398.32 g/mol
LogP2.53
Rot. Bonds3

About 4-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]piperazine-1-carboximidamide

4-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]piperazine-1-carboximidamide (PubChem CID 175390891) has the molecular formula C15H17Cl2N7S and a molecular weight of 398.32 g/mol. Its IUPAC name is 4-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]piperazine-1-carboximidamide
PubChem CID175390891
Molecular FormulaC15H17Cl2N7S
Molecular Weight398.32 g/mol
Exact Mass397.06
IUPAC Name4-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]piperazine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCN(c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2)CC1
InChIInChI=1S/C15H17Cl2N7S/c16-9-2-1-3-10(12(9)17)25-14-13(18)22-11(8-21-14)23-4-6-24(7-5-23)15(19)20/h1-3,8H,4-7H2,(H2,18,22)(H3,19,20)
InChIKeyIRLYVPGHYPHHMW-UHFFFAOYSA-N
XLogP2.53
TPSA108.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]piperazine-1-carboximidamide?
The IUPAC name of 4-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]piperazine-1-carboximidamide (CID 175390891) is 4-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]piperazine-1-carboximidamide?
The canonical SMILES for 4-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]piperazine-1-carboximidamide is [H]/N=C(\N)N1CCN(c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2)CC1.
What is the InChIKey of 4-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]piperazine-1-carboximidamide?
The InChIKey is IRLYVPGHYPHHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N7S/c16-9-2-1-3-10(12(9)17)25-14-13(18)22-11(8-21-14)23-4-6-24(7-5-23)15(19)20/h1-3,8H,4-7H2,(H2,18,22)(H3,19,20).
What are the key properties of 4-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]piperazine-1-carboximidamide?
4-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]piperazine-1-carboximidamide has a molecular weight of 398.32 g/mol, XLogP of 2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]piperazine-1-carboximidamide is sourced from PubChem (CID 175390891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).