3,5-diamino-6-chloro-N-(N'-phenylcarbamimidoyl)pyrazine-2-carboxamide

C12H12ClN7O — CID 135403792

IUPAC3,5-diamino-6-chloro-N-(N'-phenylcarbamimidoyl)pyrazine-2-carboxamide
SMILESN/C(=N\c1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C12H12ClN7O/c13-8-10(15)19-9(14)7(18-8)11(21)20-12(16)17-6-4-2-1-3-5-6/h1-5H,(H4,14,15,19)(H3,16,17,20,21)
InChIKeyNIOHELZQFBGCEO-UHFFFAOYSA-N
MW305.73 g/mol
LogP0.67
Rot. Bonds2

About 3,5-diamino-6-chloro-N-(N'-phenylcarbamimidoyl)pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-(N'-phenylcarbamimidoyl)pyrazine-2-carboxamide (PubChem CID 135403792) has the molecular formula C12H12ClN7O and a molecular weight of 305.73 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-(N'-phenylcarbamimidoyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-(N'-phenylcarbamimidoyl)pyrazine-2-carboxamide
PubChem CID135403792
Molecular FormulaC12H12ClN7O
Molecular Weight305.73 g/mol
Exact Mass305.08
IUPAC Name3,5-diamino-6-chloro-N-(N'-phenylcarbamimidoyl)pyrazine-2-carboxamide
SMILESN/C(=N\c1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C12H12ClN7O/c13-8-10(15)19-9(14)7(18-8)11(21)20-12(16)17-6-4-2-1-3-5-6/h1-5H,(H4,14,15,19)(H3,16,17,20,21)
InChIKeyNIOHELZQFBGCEO-UHFFFAOYSA-N
XLogP0.67
TPSA145.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.73
LogP ≤ 50.67
H-Bond Donors ≤ 54
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 3,5-diamino-6-chloro-N-(N'-phenylcarbamimidoyl)pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-(N'-phenylcarbamimidoyl)pyrazine-2-carboxamide (CID 135403792) is 3,5-diamino-6-chloro-N-(N'-phenylcarbamimidoyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-(N'-phenylcarbamimidoyl)pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-(N'-phenylcarbamimidoyl)pyrazine-2-carboxamide is N/C(=N\c1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-(N'-phenylcarbamimidoyl)pyrazine-2-carboxamide?
The InChIKey is NIOHELZQFBGCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN7O/c13-8-10(15)19-9(14)7(18-8)11(21)20-12(16)17-6-4-2-1-3-5-6/h1-5H,(H4,14,15,19)(H3,16,17,20,21).
What are the key properties of 3,5-diamino-6-chloro-N-(N'-phenylcarbamimidoyl)pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-(N'-phenylcarbamimidoyl)pyrazine-2-carboxamide has a molecular weight of 305.73 g/mol, XLogP of 0.67, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-(N'-phenylcarbamimidoyl)pyrazine-2-carboxamide is sourced from PubChem (CID 135403792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).