3,5-diamino-6-chloro-N-[(2R)-2-(diaminomethylideneamino)butyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

C12H18ClF3N8O3 — CID 87204234

IUPAC3,5-diamino-6-chloro-N-[(2R)-2-(diaminomethylideneamino)butyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC[C@H](CNC(=O)c1nc(Cl)c(N)nc1N)N=C(N)N.O=C(O)C(F)(F)F
InChIInChI=1S/C10H17ClN8O.C2HF3O2/c1-2-4(17-10(14)15)3-16-9(20)5-7(12)19-8(13)6(11)18-5;3-2(4,5)1(6)7/h4H,2-3H2,1H3,(H,16,20)(H4,12,13,19)(H4,14,15,17);(H,6,7)/t4-;/m1./s1
InChIKeyNNMILNBDAOOQQN-PGMHMLKASA-N
MW414.78 g/mol
LogP-0.29
Rot. Bonds5

About 3,5-diamino-6-chloro-N-[(2R)-2-(diaminomethylideneamino)butyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

3,5-diamino-6-chloro-N-[(2R)-2-(diaminomethylideneamino)butyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87204234) has the molecular formula C12H18ClF3N8O3 and a molecular weight of 414.78 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[(2R)-2-(diaminomethylideneamino)butyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[(2R)-2-(diaminomethylideneamino)butyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID87204234
Molecular FormulaC12H18ClF3N8O3
Molecular Weight414.78 g/mol
Exact Mass414.11
IUPAC Name3,5-diamino-6-chloro-N-[(2R)-2-(diaminomethylideneamino)butyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC[C@H](CNC(=O)c1nc(Cl)c(N)nc1N)N=C(N)N.O=C(O)C(F)(F)F
InChIInChI=1S/C10H17ClN8O.C2HF3O2/c1-2-4(17-10(14)15)3-16-9(20)5-7(12)19-8(13)6(11)18-5;3-2(4,5)1(6)7/h4H,2-3H2,1H3,(H,16,20)(H4,12,13,19)(H4,14,15,17);(H,6,7)/t4-;/m1./s1
InChIKeyNNMILNBDAOOQQN-PGMHMLKASA-N
XLogP-0.29
TPSA208.62 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.78
LogP ≤ 5-0.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 3,5-diamino-6-chloro-N-[(2R)-2-(diaminomethylideneamino)butyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,5-diamino-6-chloro-N-[(2R)-2-(diaminomethylideneamino)butyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 87204234) is 3,5-diamino-6-chloro-N-[(2R)-2-(diaminomethylideneamino)butyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[(2R)-2-(diaminomethylideneamino)butyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,5-diamino-6-chloro-N-[(2R)-2-(diaminomethylideneamino)butyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is CC[C@H](CNC(=O)c1nc(Cl)c(N)nc1N)N=C(N)N.O=C(O)C(F)(F)F.
What is the InChIKey of 3,5-diamino-6-chloro-N-[(2R)-2-(diaminomethylideneamino)butyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NNMILNBDAOOQQN-PGMHMLKASA-N. The full InChI is InChI=1S/C10H17ClN8O.C2HF3O2/c1-2-4(17-10(14)15)3-16-9(20)5-7(12)19-8(13)6(11)18-5;3-2(4,5)1(6)7/h4H,2-3H2,1H3,(H,16,20)(H4,12,13,19)(H4,14,15,17);(H,6,7)/t4-;/m1./s1.
What are the key properties of 3,5-diamino-6-chloro-N-[(2R)-2-(diaminomethylideneamino)butyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
3,5-diamino-6-chloro-N-[(2R)-2-(diaminomethylideneamino)butyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 414.78 g/mol, XLogP of -0.29, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[(2R)-2-(diaminomethylideneamino)butyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87204234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).