bis(3-amino-N-(aminomethylidene)pyrazine-2-carboxamide);hydrate

C12H16N10O3 — CID 70628736

IUPACbis(3-amino-N-(aminomethylidene)pyrazine-2-carboxamide);hydrate
SMILESN/C=N/C(=O)c1nccnc1N.N/C=N/C(=O)c1nccnc1N.O
InChIInChI=1S/2C6H7N5O.H2O/c2*7-3-11-6(12)4-5(8)10-2-1-9-4;/h2*1-3H,(H2,8,10)(H2,7,11,12);1H2
InChIKeyBLTZKUBLPZXBJX-UHFFFAOYSA-N
MW348.33 g/mol
LogP-2.45
Rot. Bonds2

About bis(3-amino-N-(aminomethylidene)pyrazine-2-carboxamide);hydrate

bis(3-amino-N-(aminomethylidene)pyrazine-2-carboxamide);hydrate (PubChem CID 70628736) has the molecular formula C12H16N10O3 and a molecular weight of 348.33 g/mol. Its IUPAC name is bis(3-amino-N-(aminomethylidene)pyrazine-2-carboxamide);hydrate.

Molecular Properties

Compound Namebis(3-amino-N-(aminomethylidene)pyrazine-2-carboxamide);hydrate
PubChem CID70628736
Molecular FormulaC12H16N10O3
Molecular Weight348.33 g/mol
Exact Mass348.14
IUPAC Namebis(3-amino-N-(aminomethylidene)pyrazine-2-carboxamide);hydrate
SMILESN/C=N/C(=O)c1nccnc1N.N/C=N/C(=O)c1nccnc1N.O
InChIInChI=1S/2C6H7N5O.H2O/c2*7-3-11-6(12)4-5(8)10-2-1-9-4;/h2*1-3H,(H2,8,10)(H2,7,11,12);1H2
InChIKeyBLTZKUBLPZXBJX-UHFFFAOYSA-N
XLogP-2.45
TPSA246.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 5-2.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

bis(3-aminopyrazin-2-yl)methanone
CID 155673522
3-aminopyrazine-2-carboxylate
CID 6973597
diazanium bis(3-aminopyrazine-2-carboxylate)
CID 139080956
1-(3-aminopyrazin-2-yl)-2,2-dimethylpropan-1-one
CID 59479802
3-(3-aminopyrazine-2-carbonyl)oxypropyl 3-aminopyrazine-2-carboxylate
CID 43039024
3-amino-N,N-diethylpyrazine-2-carboxamide
CID 13141221
3-prop-1-en-2-ylpyrazin-2-amine
CID 126961457
cyclopropylmethyl 3-aminopyrazine-2-carboxylate
CID 63259879
[(2S)-1-amino-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate
CID 41379743
2-cyclopropylethyl 3-aminopyrazine-2-carboxylate
CID 103714850
3-amino-N'-(cyclopropanecarbonyl)pyrazine-2-carbohydrazide
CID 36706406
3-amino-N-(4-iodophenyl)pyrazine-2-carboxamide
CID 46525550

Frequently Asked Questions

What is the IUPAC name of bis(3-amino-N-(aminomethylidene)pyrazine-2-carboxamide);hydrate?
The IUPAC name of bis(3-amino-N-(aminomethylidene)pyrazine-2-carboxamide);hydrate (CID 70628736) is bis(3-amino-N-(aminomethylidene)pyrazine-2-carboxamide);hydrate.
What is the SMILES notation for bis(3-amino-N-(aminomethylidene)pyrazine-2-carboxamide);hydrate?
The canonical SMILES for bis(3-amino-N-(aminomethylidene)pyrazine-2-carboxamide);hydrate is N/C=N/C(=O)c1nccnc1N.N/C=N/C(=O)c1nccnc1N.O.
What is the InChIKey of bis(3-amino-N-(aminomethylidene)pyrazine-2-carboxamide);hydrate?
The InChIKey is BLTZKUBLPZXBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H7N5O.H2O/c2*7-3-11-6(12)4-5(8)10-2-1-9-4;/h2*1-3H,(H2,8,10)(H2,7,11,12);1H2.
What are the key properties of bis(3-amino-N-(aminomethylidene)pyrazine-2-carboxamide);hydrate?
bis(3-amino-N-(aminomethylidene)pyrazine-2-carboxamide);hydrate has a molecular weight of 348.33 g/mol, XLogP of -2.45, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-amino-N-(aminomethylidene)pyrazine-2-carboxamide);hydrate is sourced from PubChem (CID 70628736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).