2,5-dimethyl-1-(2-methylphenyl)-N-[2-(pyrazin-2-ylamino)ethyl]pyrrole-3-carboxamide

C20H23N5O — CID 51125389

IUPAC2,5-dimethyl-1-(2-methylphenyl)-N-[2-(pyrazin-2-ylamino)ethyl]pyrrole-3-carboxamide
SMILESCc1ccccc1-n1c(C)cc(C(=O)NCCNc2cnccn2)c1C
InChIInChI=1S/C20H23N5O/c1-14-6-4-5-7-18(14)25-15(2)12-17(16(25)3)20(26)24-11-10-23-19-13-21-8-9-22-19/h4-9,12-13H,10-11H2,1-3H3,(H,22,23)(H,24,26)
InChIKeyPCRJVTBQGARNIG-UHFFFAOYSA-N
MW349.44 g/mol
LogP3.03
Rot. Bonds6

About 2,5-dimethyl-1-(2-methylphenyl)-N-[2-(pyrazin-2-ylamino)ethyl]pyrrole-3-carboxamide

2,5-dimethyl-1-(2-methylphenyl)-N-[2-(pyrazin-2-ylamino)ethyl]pyrrole-3-carboxamide (PubChem CID 51125389) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 2,5-dimethyl-1-(2-methylphenyl)-N-[2-(pyrazin-2-ylamino)ethyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-1-(2-methylphenyl)-N-[2-(pyrazin-2-ylamino)ethyl]pyrrole-3-carboxamide
PubChem CID51125389
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name2,5-dimethyl-1-(2-methylphenyl)-N-[2-(pyrazin-2-ylamino)ethyl]pyrrole-3-carboxamide
SMILESCc1ccccc1-n1c(C)cc(C(=O)NCCNc2cnccn2)c1C
InChIInChI=1S/C20H23N5O/c1-14-6-4-5-7-18(14)25-15(2)12-17(16(25)3)20(26)24-11-10-23-19-13-21-8-9-22-19/h4-9,12-13H,10-11H2,1-3H3,(H,22,23)(H,24,26)
InChIKeyPCRJVTBQGARNIG-UHFFFAOYSA-N
XLogP3.03
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(2-methylphenyl)-N-[2-(pyrazin-2-ylamino)ethyl]pyrrole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-1-(2-methylphenyl)-N-[2-(pyrazin-2-ylamino)ethyl]pyrrole-3-carboxamide (CID 51125389) is 2,5-dimethyl-1-(2-methylphenyl)-N-[2-(pyrazin-2-ylamino)ethyl]pyrrole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-1-(2-methylphenyl)-N-[2-(pyrazin-2-ylamino)ethyl]pyrrole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-1-(2-methylphenyl)-N-[2-(pyrazin-2-ylamino)ethyl]pyrrole-3-carboxamide is Cc1ccccc1-n1c(C)cc(C(=O)NCCNc2cnccn2)c1C.
What is the InChIKey of 2,5-dimethyl-1-(2-methylphenyl)-N-[2-(pyrazin-2-ylamino)ethyl]pyrrole-3-carboxamide?
The InChIKey is PCRJVTBQGARNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-14-6-4-5-7-18(14)25-15(2)12-17(16(25)3)20(26)24-11-10-23-19-13-21-8-9-22-19/h4-9,12-13H,10-11H2,1-3H3,(H,22,23)(H,24,26).
What are the key properties of 2,5-dimethyl-1-(2-methylphenyl)-N-[2-(pyrazin-2-ylamino)ethyl]pyrrole-3-carboxamide?
2,5-dimethyl-1-(2-methylphenyl)-N-[2-(pyrazin-2-ylamino)ethyl]pyrrole-3-carboxamide has a molecular weight of 349.44 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(2-methylphenyl)-N-[2-(pyrazin-2-ylamino)ethyl]pyrrole-3-carboxamide is sourced from PubChem (CID 51125389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).