benzyl 2-[(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)amino]acetate

C14H14ClN5O3 — CID 70689516

IUPACbenzyl 2-[(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)amino]acetate
SMILESNC(=O)c1nc(Cl)c(NCC(=O)OCc2ccccc2)nc1N
InChIInChI=1S/C14H14ClN5O3/c15-11-14(20-12(16)10(19-11)13(17)22)18-6-9(21)23-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,17,22)(H3,16,18,20)
InChIKeyHJPSTKDYBOZZJA-UHFFFAOYSA-N
MW335.75 g/mol
LogP0.97
Rot. Bonds6

About benzyl 2-[(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)amino]acetate

benzyl 2-[(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)amino]acetate (PubChem CID 70689516) has the molecular formula C14H14ClN5O3 and a molecular weight of 335.75 g/mol. Its IUPAC name is benzyl 2-[(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)amino]acetate
PubChem CID70689516
Molecular FormulaC14H14ClN5O3
Molecular Weight335.75 g/mol
Exact Mass335.08
IUPAC Namebenzyl 2-[(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)amino]acetate
SMILESNC(=O)c1nc(Cl)c(NCC(=O)OCc2ccccc2)nc1N
InChIInChI=1S/C14H14ClN5O3/c15-11-14(20-12(16)10(19-11)13(17)22)18-6-9(21)23-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,17,22)(H3,16,18,20)
InChIKeyHJPSTKDYBOZZJA-UHFFFAOYSA-N
XLogP0.97
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.75
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)amino]acetate?
The IUPAC name of benzyl 2-[(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)amino]acetate (CID 70689516) is benzyl 2-[(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)amino]acetate.
What is the SMILES notation for benzyl 2-[(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)amino]acetate?
The canonical SMILES for benzyl 2-[(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)amino]acetate is NC(=O)c1nc(Cl)c(NCC(=O)OCc2ccccc2)nc1N.
What is the InChIKey of benzyl 2-[(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)amino]acetate?
The InChIKey is HJPSTKDYBOZZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O3/c15-11-14(20-12(16)10(19-11)13(17)22)18-6-9(21)23-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,17,22)(H3,16,18,20).
What are the key properties of benzyl 2-[(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)amino]acetate?
benzyl 2-[(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)amino]acetate has a molecular weight of 335.75 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)amino]acetate is sourced from PubChem (CID 70689516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).