3,5-diamino-6-iodo-N-(8-methyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl)pyrazine-2-carboxamide

C13H19IN8O — CID 88895379

IUPAC3,5-diamino-6-iodo-N-(8-methyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl)pyrazine-2-carboxamide
SMILESCN1CCC2(CC1)CN=C(NC(=O)c1nc(I)c(N)nc1N)N2
InChIInChI=1S/C13H19IN8O/c1-22-4-2-13(3-5-22)6-17-12(21-13)20-11(23)7-9(15)19-10(16)8(14)18-7/h2-6H2,1H3,(H4,15,16,19)(H2,17,20,21,23)
InChIKeyREXGQWOJMQFYCO-UHFFFAOYSA-N
MW430.25 g/mol
LogP-0.60
Rot. Bonds1

About 3,5-diamino-6-iodo-N-(8-methyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl)pyrazine-2-carboxamide

3,5-diamino-6-iodo-N-(8-methyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl)pyrazine-2-carboxamide (PubChem CID 88895379) has the molecular formula C13H19IN8O and a molecular weight of 430.25 g/mol. Its IUPAC name is 3,5-diamino-6-iodo-N-(8-methyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-iodo-N-(8-methyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl)pyrazine-2-carboxamide
PubChem CID88895379
Molecular FormulaC13H19IN8O
Molecular Weight430.25 g/mol
Exact Mass430.07
IUPAC Name3,5-diamino-6-iodo-N-(8-methyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl)pyrazine-2-carboxamide
SMILESCN1CCC2(CC1)CN=C(NC(=O)c1nc(I)c(N)nc1N)N2
InChIInChI=1S/C13H19IN8O/c1-22-4-2-13(3-5-22)6-17-12(21-13)20-11(23)7-9(15)19-10(16)8(14)18-7/h2-6H2,1H3,(H4,15,16,19)(H2,17,20,21,23)
InChIKeyREXGQWOJMQFYCO-UHFFFAOYSA-N
XLogP-0.60
TPSA134.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.25
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-iodo-N-(8-methyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl)pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-iodo-N-(8-methyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl)pyrazine-2-carboxamide (CID 88895379) is 3,5-diamino-6-iodo-N-(8-methyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-iodo-N-(8-methyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-iodo-N-(8-methyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl)pyrazine-2-carboxamide is CN1CCC2(CC1)CN=C(NC(=O)c1nc(I)c(N)nc1N)N2.
What is the InChIKey of 3,5-diamino-6-iodo-N-(8-methyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl)pyrazine-2-carboxamide?
The InChIKey is REXGQWOJMQFYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN8O/c1-22-4-2-13(3-5-22)6-17-12(21-13)20-11(23)7-9(15)19-10(16)8(14)18-7/h2-6H2,1H3,(H4,15,16,19)(H2,17,20,21,23).
What are the key properties of 3,5-diamino-6-iodo-N-(8-methyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl)pyrazine-2-carboxamide?
3,5-diamino-6-iodo-N-(8-methyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl)pyrazine-2-carboxamide has a molecular weight of 430.25 g/mol, XLogP of -0.60, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-iodo-N-(8-methyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 88895379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).