N-[5-[2-ethoxy-5-(1-imino-3-methyliminopropan-2-yl)phenyl]pyrazin-2-yl]-4-methylpyridine-3-carboxamide

C23H24N6O2 — CID 123242028

IUPACN-[5-[2-ethoxy-5-(1-imino-3-methyliminopropan-2-yl)phenyl]pyrazin-2-yl]-4-methylpyridine-3-carboxamide
SMILES[H]/N=C/C(/C=N/C)c1ccc(OCC)c(-c2cnc(NC(=O)c3cnccc3C)cn2)c1
InChIInChI=1S/C23H24N6O2/c1-4-31-21-6-5-16(17(10-24)11-25-3)9-18(21)20-13-28-22(14-27-20)29-23(30)19-12-26-8-7-15(19)2/h5-14,17,24H,4H2,1-3H3,(H,28,29,30)/b24-10+,25-11+
InChIKeyCGQUVAVSZUAFJC-JTZQCBLNSA-N
MW416.49 g/mol
LogP3.93
Rot. Bonds8

About N-[5-[2-ethoxy-5-(1-imino-3-methyliminopropan-2-yl)phenyl]pyrazin-2-yl]-4-methylpyridine-3-carboxamide

N-[5-[2-ethoxy-5-(1-imino-3-methyliminopropan-2-yl)phenyl]pyrazin-2-yl]-4-methylpyridine-3-carboxamide (PubChem CID 123242028) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is N-[5-[2-ethoxy-5-(1-imino-3-methyliminopropan-2-yl)phenyl]pyrazin-2-yl]-4-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[2-ethoxy-5-(1-imino-3-methyliminopropan-2-yl)phenyl]pyrazin-2-yl]-4-methylpyridine-3-carboxamide
PubChem CID123242028
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC NameN-[5-[2-ethoxy-5-(1-imino-3-methyliminopropan-2-yl)phenyl]pyrazin-2-yl]-4-methylpyridine-3-carboxamide
SMILES[H]/N=C/C(/C=N/C)c1ccc(OCC)c(-c2cnc(NC(=O)c3cnccc3C)cn2)c1
InChIInChI=1S/C23H24N6O2/c1-4-31-21-6-5-16(17(10-24)11-25-3)9-18(21)20-13-28-22(14-27-20)29-23(30)19-12-26-8-7-15(19)2/h5-14,17,24H,4H2,1-3H3,(H,28,29,30)/b24-10+,25-11+
InChIKeyCGQUVAVSZUAFJC-JTZQCBLNSA-N
XLogP3.93
TPSA113.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-ethoxy-5-(1-imino-3-methyliminopropan-2-yl)phenyl]pyrazin-2-yl]-4-methylpyridine-3-carboxamide?
The IUPAC name of N-[5-[2-ethoxy-5-(1-imino-3-methyliminopropan-2-yl)phenyl]pyrazin-2-yl]-4-methylpyridine-3-carboxamide (CID 123242028) is N-[5-[2-ethoxy-5-(1-imino-3-methyliminopropan-2-yl)phenyl]pyrazin-2-yl]-4-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[5-[2-ethoxy-5-(1-imino-3-methyliminopropan-2-yl)phenyl]pyrazin-2-yl]-4-methylpyridine-3-carboxamide?
The canonical SMILES for N-[5-[2-ethoxy-5-(1-imino-3-methyliminopropan-2-yl)phenyl]pyrazin-2-yl]-4-methylpyridine-3-carboxamide is [H]/N=C/C(/C=N/C)c1ccc(OCC)c(-c2cnc(NC(=O)c3cnccc3C)cn2)c1.
What is the InChIKey of N-[5-[2-ethoxy-5-(1-imino-3-methyliminopropan-2-yl)phenyl]pyrazin-2-yl]-4-methylpyridine-3-carboxamide?
The InChIKey is CGQUVAVSZUAFJC-JTZQCBLNSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-4-31-21-6-5-16(17(10-24)11-25-3)9-18(21)20-13-28-22(14-27-20)29-23(30)19-12-26-8-7-15(19)2/h5-14,17,24H,4H2,1-3H3,(H,28,29,30)/b24-10+,25-11+.
What are the key properties of N-[5-[2-ethoxy-5-(1-imino-3-methyliminopropan-2-yl)phenyl]pyrazin-2-yl]-4-methylpyridine-3-carboxamide?
N-[5-[2-ethoxy-5-(1-imino-3-methyliminopropan-2-yl)phenyl]pyrazin-2-yl]-4-methylpyridine-3-carboxamide has a molecular weight of 416.49 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-ethoxy-5-(1-imino-3-methyliminopropan-2-yl)phenyl]pyrazin-2-yl]-4-methylpyridine-3-carboxamide is sourced from PubChem (CID 123242028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).