ethyl 4-[6-[4-(C-ethoxycarbonimidoyl)phenyl]-2-methylpyrimidin-4-yl]benzenecarboximidate

C23H24N4O2 — CID 10786513

IUPACethyl 4-[6-[4-(C-ethoxycarbonimidoyl)phenyl]-2-methylpyrimidin-4-yl]benzenecarboximidate
SMILES[H]/N=C(\OCC)c1ccc(-c2cc(-c3ccc(/C(=N/[H])OCC)cc3)nc(C)n2)cc1
InChIInChI=1S/C23H24N4O2/c1-4-28-22(24)18-10-6-16(7-11-18)20-14-21(27-15(3)26-20)17-8-12-19(13-9-17)23(25)29-5-2/h6-14,24-25H,4-5H2,1-3H3/b24-22-,25-23-
InChIKeyHRIIHELBHGSEDI-HKOLQMFGSA-N
MW388.47 g/mol
LogP4.84
Rot. Bonds6

About ethyl 4-[6-[4-(C-ethoxycarbonimidoyl)phenyl]-2-methylpyrimidin-4-yl]benzenecarboximidate

ethyl 4-[6-[4-(C-ethoxycarbonimidoyl)phenyl]-2-methylpyrimidin-4-yl]benzenecarboximidate (PubChem CID 10786513) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is ethyl 4-[6-[4-(C-ethoxycarbonimidoyl)phenyl]-2-methylpyrimidin-4-yl]benzenecarboximidate.

Molecular Properties

Compound Nameethyl 4-[6-[4-(C-ethoxycarbonimidoyl)phenyl]-2-methylpyrimidin-4-yl]benzenecarboximidate
PubChem CID10786513
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Nameethyl 4-[6-[4-(C-ethoxycarbonimidoyl)phenyl]-2-methylpyrimidin-4-yl]benzenecarboximidate
SMILES[H]/N=C(\OCC)c1ccc(-c2cc(-c3ccc(/C(=N/[H])OCC)cc3)nc(C)n2)cc1
InChIInChI=1S/C23H24N4O2/c1-4-28-22(24)18-10-6-16(7-11-18)20-14-21(27-15(3)26-20)17-8-12-19(13-9-17)23(25)29-5-2/h6-14,24-25H,4-5H2,1-3H3/b24-22-,25-23-
InChIKeyHRIIHELBHGSEDI-HKOLQMFGSA-N
XLogP4.84
TPSA91.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 ethyl 4-[6-[4-(C-ethoxycarbonimidoyl)phenyl]-2-methylpyrimidin-4-yl]benzenecarboximidate?
The IUPAC name of ethyl 4-[6-[4-(C-ethoxycarbonimidoyl)phenyl]-2-methylpyrimidin-4-yl]benzenecarboximidate (CID 10786513) is ethyl 4-[6-[4-(C-ethoxycarbonimidoyl)phenyl]-2-methylpyrimidin-4-yl]benzenecarboximidate.
What is the SMILES notation for ethyl 4-[6-[4-(C-ethoxycarbonimidoyl)phenyl]-2-methylpyrimidin-4-yl]benzenecarboximidate?
The canonical SMILES for ethyl 4-[6-[4-(C-ethoxycarbonimidoyl)phenyl]-2-methylpyrimidin-4-yl]benzenecarboximidate is [H]/N=C(\OCC)c1ccc(-c2cc(-c3ccc(/C(=N/[H])OCC)cc3)nc(C)n2)cc1.
What is the InChIKey of ethyl 4-[6-[4-(C-ethoxycarbonimidoyl)phenyl]-2-methylpyrimidin-4-yl]benzenecarboximidate?
The InChIKey is HRIIHELBHGSEDI-HKOLQMFGSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-4-28-22(24)18-10-6-16(7-11-18)20-14-21(27-15(3)26-20)17-8-12-19(13-9-17)23(25)29-5-2/h6-14,24-25H,4-5H2,1-3H3/b24-22-,25-23-.
What are the key properties of ethyl 4-[6-[4-(C-ethoxycarbonimidoyl)phenyl]-2-methylpyrimidin-4-yl]benzenecarboximidate?
ethyl 4-[6-[4-(C-ethoxycarbonimidoyl)phenyl]-2-methylpyrimidin-4-yl]benzenecarboximidate has a molecular weight of 388.47 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[4-(C-ethoxycarbonimidoyl)phenyl]-2-methylpyrimidin-4-yl]benzenecarboximidate is sourced from PubChem (CID 10786513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).