3,5-diamino-6-chloro-N-[2-(methylamino)ethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

C10H14ClF3N6O3 — CID 86656658

IUPAC3,5-diamino-6-chloro-N-[2-(methylamino)ethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNCCNC(=O)c1nc(Cl)c(N)nc1N.O=C(O)C(F)(F)F
InChIInChI=1S/C8H13ClN6O.C2HF3O2/c1-12-2-3-13-8(16)4-6(10)15-7(11)5(9)14-4;3-2(4,5)1(6)7/h12H,2-3H2,1H3,(H,13,16)(H4,10,11,15);(H,6,7)
InChIKeyFRLBNRLNCFCBDC-UHFFFAOYSA-N
MW358.71 g/mol
LogP-0.12
Rot. Bonds4

About 3,5-diamino-6-chloro-N-[2-(methylamino)ethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

3,5-diamino-6-chloro-N-[2-(methylamino)ethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 86656658) has the molecular formula C10H14ClF3N6O3 and a molecular weight of 358.71 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[2-(methylamino)ethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[2-(methylamino)ethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID86656658
Molecular FormulaC10H14ClF3N6O3
Molecular Weight358.71 g/mol
Exact Mass358.08
IUPAC Name3,5-diamino-6-chloro-N-[2-(methylamino)ethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNCCNC(=O)c1nc(Cl)c(N)nc1N.O=C(O)C(F)(F)F
InChIInChI=1S/C8H13ClN6O.C2HF3O2/c1-12-2-3-13-8(16)4-6(10)15-7(11)5(9)14-4;3-2(4,5)1(6)7/h12H,2-3H2,1H3,(H,13,16)(H4,10,11,15);(H,6,7)
InChIKeyFRLBNRLNCFCBDC-UHFFFAOYSA-N
XLogP-0.12
TPSA156.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.71
LogP ≤ 5-0.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[2-(methylamino)ethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,5-diamino-6-chloro-N-[2-(methylamino)ethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 86656658) is 3,5-diamino-6-chloro-N-[2-(methylamino)ethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[2-(methylamino)ethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,5-diamino-6-chloro-N-[2-(methylamino)ethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is CNCCNC(=O)c1nc(Cl)c(N)nc1N.O=C(O)C(F)(F)F.
What is the InChIKey of 3,5-diamino-6-chloro-N-[2-(methylamino)ethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FRLBNRLNCFCBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN6O.C2HF3O2/c1-12-2-3-13-8(16)4-6(10)15-7(11)5(9)14-4;3-2(4,5)1(6)7/h12H,2-3H2,1H3,(H,13,16)(H4,10,11,15);(H,6,7).
What are the key properties of 3,5-diamino-6-chloro-N-[2-(methylamino)ethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
3,5-diamino-6-chloro-N-[2-(methylamino)ethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 358.71 g/mol, XLogP of -0.12, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[2-(methylamino)ethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86656658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).