2-N-(3,5-dimethoxyphenyl)-8-N-[3-(dimethylamino)propyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine

C18H25N7O2 — CID 66584146

IUPAC2-N-(3,5-dimethoxyphenyl)-8-N-[3-(dimethylamino)propyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine
SMILESCOc1cc(Nc2nc3c(NCCCN(C)C)nccn3n2)cc(OC)c1
InChIInChI=1S/C18H25N7O2/c1-24(2)8-5-6-19-16-17-22-18(23-25(17)9-7-20-16)21-13-10-14(26-3)12-15(11-13)27-4/h7,9-12H,5-6,8H2,1-4H3,(H,19,20)(H,21,23)
InChIKeyKSBLELTYAHIDIW-UHFFFAOYSA-N
MW371.45 g/mol
LogP2.25
Rot. Bonds9

About 2-N-(3,5-dimethoxyphenyl)-8-N-[3-(dimethylamino)propyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine

2-N-(3,5-dimethoxyphenyl)-8-N-[3-(dimethylamino)propyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine (PubChem CID 66584146) has the molecular formula C18H25N7O2 and a molecular weight of 371.45 g/mol. Its IUPAC name is 2-N-(3,5-dimethoxyphenyl)-8-N-[3-(dimethylamino)propyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine.

Molecular Properties

Compound Name2-N-(3,5-dimethoxyphenyl)-8-N-[3-(dimethylamino)propyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine
PubChem CID66584146
Molecular FormulaC18H25N7O2
Molecular Weight371.45 g/mol
Exact Mass371.21
IUPAC Name2-N-(3,5-dimethoxyphenyl)-8-N-[3-(dimethylamino)propyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine
SMILESCOc1cc(Nc2nc3c(NCCCN(C)C)nccn3n2)cc(OC)c1
InChIInChI=1S/C18H25N7O2/c1-24(2)8-5-6-19-16-17-22-18(23-25(17)9-7-20-16)21-13-10-14(26-3)12-15(11-13)27-4/h7,9-12H,5-6,8H2,1-4H3,(H,19,20)(H,21,23)
InChIKeyKSBLELTYAHIDIW-UHFFFAOYSA-N
XLogP2.25
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 2-N-(3,5-dimethoxyphenyl)-8-N-[3-(dimethylamino)propyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine?
The IUPAC name of 2-N-(3,5-dimethoxyphenyl)-8-N-[3-(dimethylamino)propyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine (CID 66584146) is 2-N-(3,5-dimethoxyphenyl)-8-N-[3-(dimethylamino)propyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine.
What is the SMILES notation for 2-N-(3,5-dimethoxyphenyl)-8-N-[3-(dimethylamino)propyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine?
The canonical SMILES for 2-N-(3,5-dimethoxyphenyl)-8-N-[3-(dimethylamino)propyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine is COc1cc(Nc2nc3c(NCCCN(C)C)nccn3n2)cc(OC)c1.
What is the InChIKey of 2-N-(3,5-dimethoxyphenyl)-8-N-[3-(dimethylamino)propyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine?
The InChIKey is KSBLELTYAHIDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O2/c1-24(2)8-5-6-19-16-17-22-18(23-25(17)9-7-20-16)21-13-10-14(26-3)12-15(11-13)27-4/h7,9-12H,5-6,8H2,1-4H3,(H,19,20)(H,21,23).
What are the key properties of 2-N-(3,5-dimethoxyphenyl)-8-N-[3-(dimethylamino)propyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine?
2-N-(3,5-dimethoxyphenyl)-8-N-[3-(dimethylamino)propyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine has a molecular weight of 371.45 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,5-dimethoxyphenyl)-8-N-[3-(dimethylamino)propyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine is sourced from PubChem (CID 66584146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).