benzyl 2-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]acetate

C15H16ClN7O3 — CID 57404503

IUPACbenzyl 2-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]acetate
SMILESNC(N)=NC(=O)c1nc(Cl)c(NCC(=O)OCc2ccccc2)nc1N
InChIInChI=1S/C15H16ClN7O3/c16-11-13(22-12(17)10(21-11)14(25)23-15(18)19)20-6-9(24)26-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,17,20,22)(H4,18,19,23,25)
InChIKeyZPLJNBMTYKRIDX-UHFFFAOYSA-N
MW377.79 g/mol
LogP0.28
Rot. Bonds6

About benzyl 2-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]acetate

benzyl 2-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]acetate (PubChem CID 57404503) has the molecular formula C15H16ClN7O3 and a molecular weight of 377.79 g/mol. Its IUPAC name is benzyl 2-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]acetate
PubChem CID57404503
Molecular FormulaC15H16ClN7O3
Molecular Weight377.79 g/mol
Exact Mass377.10
IUPAC Namebenzyl 2-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]acetate
SMILESNC(N)=NC(=O)c1nc(Cl)c(NCC(=O)OCc2ccccc2)nc1N
InChIInChI=1S/C15H16ClN7O3/c16-11-13(22-12(17)10(21-11)14(25)23-15(18)19)20-6-9(24)26-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,17,20,22)(H4,18,19,23,25)
InChIKeyZPLJNBMTYKRIDX-UHFFFAOYSA-N
XLogP0.28
TPSA171.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.79
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 benzyl 2-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]acetate?
The IUPAC name of benzyl 2-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]acetate (CID 57404503) is benzyl 2-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]acetate.
What is the SMILES notation for benzyl 2-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]acetate?
The canonical SMILES for benzyl 2-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]acetate is NC(N)=NC(=O)c1nc(Cl)c(NCC(=O)OCc2ccccc2)nc1N.
What is the InChIKey of benzyl 2-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]acetate?
The InChIKey is ZPLJNBMTYKRIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN7O3/c16-11-13(22-12(17)10(21-11)14(25)23-15(18)19)20-6-9(24)26-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,17,20,22)(H4,18,19,23,25).
What are the key properties of benzyl 2-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]acetate?
benzyl 2-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]acetate has a molecular weight of 377.79 g/mol, XLogP of 0.28, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]acetate is sourced from PubChem (CID 57404503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).