(diaminomethylideneamino) 3,5-diamino-6-fluoropyrazine-2-carboxylate

C6H8FN7O2 — CID 21328415

IUPAC(diaminomethylideneamino) 3,5-diamino-6-fluoropyrazine-2-carboxylate
SMILESNC(N)=NOC(=O)c1nc(F)c(N)nc1N
InChIInChI=1S/C6H8FN7O2/c7-2-4(9)13-3(8)1(12-2)5(15)16-14-6(10)11/h(H4,8,9,13)(H4,10,11,14)
InChIKeyGYCSLTNJRBQQFQ-UHFFFAOYSA-N
MW229.17 g/mol
LogP-1.87
Rot. Bonds2

About (diaminomethylideneamino) 3,5-diamino-6-fluoropyrazine-2-carboxylate

(diaminomethylideneamino) 3,5-diamino-6-fluoropyrazine-2-carboxylate (PubChem CID 21328415) has the molecular formula C6H8FN7O2 and a molecular weight of 229.17 g/mol. Its IUPAC name is (diaminomethylideneamino) 3,5-diamino-6-fluoropyrazine-2-carboxylate.

Molecular Properties

Compound Name(diaminomethylideneamino) 3,5-diamino-6-fluoropyrazine-2-carboxylate
PubChem CID21328415
Molecular FormulaC6H8FN7O2
Molecular Weight229.17 g/mol
Exact Mass229.07
IUPAC Name(diaminomethylideneamino) 3,5-diamino-6-fluoropyrazine-2-carboxylate
SMILESNC(N)=NOC(=O)c1nc(F)c(N)nc1N
InChIInChI=1S/C6H8FN7O2/c7-2-4(9)13-3(8)1(12-2)5(15)16-14-6(10)11/h(H4,8,9,13)(H4,10,11,14)
InChIKeyGYCSLTNJRBQQFQ-UHFFFAOYSA-N
XLogP-1.87
TPSA168.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.17
LogP ≤ 5-1.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (diaminomethylideneamino) 3,5-diamino-6-fluoropyrazine-2-carboxylate?
The IUPAC name of (diaminomethylideneamino) 3,5-diamino-6-fluoropyrazine-2-carboxylate (CID 21328415) is (diaminomethylideneamino) 3,5-diamino-6-fluoropyrazine-2-carboxylate.
What is the SMILES notation for (diaminomethylideneamino) 3,5-diamino-6-fluoropyrazine-2-carboxylate?
The canonical SMILES for (diaminomethylideneamino) 3,5-diamino-6-fluoropyrazine-2-carboxylate is NC(N)=NOC(=O)c1nc(F)c(N)nc1N.
What is the InChIKey of (diaminomethylideneamino) 3,5-diamino-6-fluoropyrazine-2-carboxylate?
The InChIKey is GYCSLTNJRBQQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FN7O2/c7-2-4(9)13-3(8)1(12-2)5(15)16-14-6(10)11/h(H4,8,9,13)(H4,10,11,14).
What are the key properties of (diaminomethylideneamino) 3,5-diamino-6-fluoropyrazine-2-carboxylate?
(diaminomethylideneamino) 3,5-diamino-6-fluoropyrazine-2-carboxylate has a molecular weight of 229.17 g/mol, XLogP of -1.87, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (diaminomethylideneamino) 3,5-diamino-6-fluoropyrazine-2-carboxylate is sourced from PubChem (CID 21328415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).