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

C18H21ClF3N7O4 — CID 127051840

IUPAC3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-ethoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCOc1ccc(CCNc2nc(N)c(C(=O)N=C(N)N)nc2Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20ClN7O2.C2HF3O2/c1-2-26-10-5-3-9(4-6-10)7-8-21-14-12(17)22-11(13(18)23-14)15(25)24-16(19)20;3-2(4,5)1(6)7/h3-6H,2,7-8H2,1H3,(H3,18,21,23)(H4,19,20,24,25);(H,6,7)
InChIKeySEFGMEYHMJKFMW-UHFFFAOYSA-N
MW491.86 g/mol
LogP1.81
Rot. Bonds7

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

3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-ethoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127051840) has the molecular formula C18H21ClF3N7O4 and a molecular weight of 491.86 g/mol. Its IUPAC name is 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-ethoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-ethoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127051840
Molecular FormulaC18H21ClF3N7O4
Molecular Weight491.86 g/mol
Exact Mass491.13
IUPAC Name3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-ethoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCOc1ccc(CCNc2nc(N)c(C(=O)N=C(N)N)nc2Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20ClN7O2.C2HF3O2/c1-2-26-10-5-3-9(4-6-10)7-8-21-14-12(17)22-11(13(18)23-14)15(25)24-16(19)20;3-2(4,5)1(6)7/h3-6H,2,7-8H2,1H3,(H3,18,21,23)(H4,19,20,24,25);(H,6,7)
InChIKeySEFGMEYHMJKFMW-UHFFFAOYSA-N
XLogP1.81
TPSA191.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.86
LogP ≤ 51.81
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-ethoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-ethoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 127051840) is 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-ethoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-ethoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-ethoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is 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-ethoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SEFGMEYHMJKFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN7O2.C2HF3O2/c1-2-26-10-5-3-9(4-6-10)7-8-21-14-12(17)22-11(13(18)23-14)15(25)24-16(19)20;3-2(4,5)1(6)7/h3-6H,2,7-8H2,1H3,(H3,18,21,23)(H4,19,20,24,25);(H,6,7).
What are the key properties of 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-ethoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-ethoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 491.86 g/mol, XLogP of 1.81, 7 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-ethoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127051840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).