diaminomethylidene-[3-(2-methyl-1-oxopyrrolo[1,2-a]pyrazin-3-yl)propyl]azanium

C12H18N5O+ — CID 91820525

IUPACdiaminomethylidene-[3-(2-methyl-1-oxopyrrolo[1,2-a]pyrazin-3-yl)propyl]azanium
SMILESCn1c(CCC[NH+]=C(N)N)cn2cccc2c1=O
InChIInChI=1S/C12H17N5O/c1-16-9(4-2-6-15-12(13)14)8-17-7-3-5-10(17)11(16)18/h3,5,7-8H,2,4,6H2,1H3,(H4,13,14,15)/p+1
InChIKeyGQWWGRUJOCIUKI-UHFFFAOYSA-O
MW248.31 g/mol
LogP-2.08
Rot. Bonds4

About diaminomethylidene-[3-(2-methyl-1-oxopyrrolo[1,2-a]pyrazin-3-yl)propyl]azanium

diaminomethylidene-[3-(2-methyl-1-oxopyrrolo[1,2-a]pyrazin-3-yl)propyl]azanium (PubChem CID 91820525) has the molecular formula C12H18N5O+ and a molecular weight of 248.31 g/mol. Its IUPAC name is diaminomethylidene-[3-(2-methyl-1-oxopyrrolo[1,2-a]pyrazin-3-yl)propyl]azanium.

Molecular Properties

Compound Namediaminomethylidene-[3-(2-methyl-1-oxopyrrolo[1,2-a]pyrazin-3-yl)propyl]azanium
PubChem CID91820525
Molecular FormulaC12H18N5O+
Molecular Weight248.31 g/mol
Exact Mass248.15
IUPAC Namediaminomethylidene-[3-(2-methyl-1-oxopyrrolo[1,2-a]pyrazin-3-yl)propyl]azanium
SMILESCn1c(CCC[NH+]=C(N)N)cn2cccc2c1=O
InChIInChI=1S/C12H17N5O/c1-16-9(4-2-6-15-12(13)14)8-17-7-3-5-10(17)11(16)18/h3,5,7-8H,2,4,6H2,1H3,(H4,13,14,15)/p+1
InChIKeyGQWWGRUJOCIUKI-UHFFFAOYSA-O
XLogP-2.08
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 5-2.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 diaminomethylidene-[3-(2-methyl-1-oxopyrrolo[1,2-a]pyrazin-3-yl)propyl]azanium?
The IUPAC name of diaminomethylidene-[3-(2-methyl-1-oxopyrrolo[1,2-a]pyrazin-3-yl)propyl]azanium (CID 91820525) is diaminomethylidene-[3-(2-methyl-1-oxopyrrolo[1,2-a]pyrazin-3-yl)propyl]azanium.
What is the SMILES notation for diaminomethylidene-[3-(2-methyl-1-oxopyrrolo[1,2-a]pyrazin-3-yl)propyl]azanium?
The canonical SMILES for diaminomethylidene-[3-(2-methyl-1-oxopyrrolo[1,2-a]pyrazin-3-yl)propyl]azanium is Cn1c(CCC[NH+]=C(N)N)cn2cccc2c1=O.
What is the InChIKey of diaminomethylidene-[3-(2-methyl-1-oxopyrrolo[1,2-a]pyrazin-3-yl)propyl]azanium?
The InChIKey is GQWWGRUJOCIUKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17N5O/c1-16-9(4-2-6-15-12(13)14)8-17-7-3-5-10(17)11(16)18/h3,5,7-8H,2,4,6H2,1H3,(H4,13,14,15)/p+1.
What are the key properties of diaminomethylidene-[3-(2-methyl-1-oxopyrrolo[1,2-a]pyrazin-3-yl)propyl]azanium?
diaminomethylidene-[3-(2-methyl-1-oxopyrrolo[1,2-a]pyrazin-3-yl)propyl]azanium has a molecular weight of 248.31 g/mol, XLogP of -2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-[3-(2-methyl-1-oxopyrrolo[1,2-a]pyrazin-3-yl)propyl]azanium is sourced from PubChem (CID 91820525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).