3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-prop-2-enoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

C19H21ClF3N7O4 — CID 127051841

IUPAC3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-prop-2-enoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESC=CCOc1ccc(CCNc2nc(N)c(C(=O)N=C(N)N)nc2Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20ClN7O2.C2HF3O2/c1-2-9-27-11-5-3-10(4-6-11)7-8-22-15-13(18)23-12(14(19)24-15)16(26)25-17(20)21;3-2(4,5)1(6)7/h2-6H,1,7-9H2,(H3,19,22,24)(H4,20,21,25,26);(H,6,7)
InChIKeyHLZCEVDJWRXESI-UHFFFAOYSA-N
MW503.87 g/mol
LogP1.98
Rot. Bonds8

About 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-prop-2-enoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-prop-2-enoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127051841) has the molecular formula C19H21ClF3N7O4 and a molecular weight of 503.87 g/mol. Its IUPAC name is 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-prop-2-enoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-prop-2-enoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127051841
Molecular FormulaC19H21ClF3N7O4
Molecular Weight503.87 g/mol
Exact Mass503.13
IUPAC Name3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-prop-2-enoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESC=CCOc1ccc(CCNc2nc(N)c(C(=O)N=C(N)N)nc2Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20ClN7O2.C2HF3O2/c1-2-9-27-11-5-3-10(4-6-11)7-8-22-15-13(18)23-12(14(19)24-15)16(26)25-17(20)21;3-2(4,5)1(6)7/h2-6H,1,7-9H2,(H3,19,22,24)(H4,20,21,25,26);(H,6,7)
InChIKeyHLZCEVDJWRXESI-UHFFFAOYSA-N
XLogP1.98
TPSA191.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.87
LogP ≤ 51.98
H-Bond Donors ≤ 55
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-prop-2-enoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-prop-2-enoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 127051841) is 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-prop-2-enoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-prop-2-enoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-prop-2-enoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is C=CCOc1ccc(CCNc2nc(N)c(C(=O)N=C(N)N)nc2Cl)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-prop-2-enoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HLZCEVDJWRXESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN7O2.C2HF3O2/c1-2-9-27-11-5-3-10(4-6-11)7-8-22-15-13(18)23-12(14(19)24-15)16(26)25-17(20)21;3-2(4,5)1(6)7/h2-6H,1,7-9H2,(H3,19,22,24)(H4,20,21,25,26);(H,6,7).
What are the key properties of 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-prop-2-enoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-prop-2-enoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 503.87 g/mol, XLogP of 1.98, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-prop-2-enoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127051841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).