methyl 3-[[methoxy-(naphthalen-1-ylamino)methylidene]amino]pyrazine-2-carboxylate

C18H16N4O3 — CID 10711893

IUPACmethyl 3-[[methoxy-(naphthalen-1-ylamino)methylidene]amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1/N=C(/Nc1cccc2ccccc12)OC
InChIInChI=1S/C18H16N4O3/c1-24-17(23)15-16(20-11-10-19-15)22-18(25-2)21-14-9-5-7-12-6-3-4-8-13(12)14/h3-11H,1-2H3,(H,20,21,22)
InChIKeyQAMCDIGVFVLRST-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.16
Rot. Bonds3

About methyl 3-[[methoxy-(naphthalen-1-ylamino)methylidene]amino]pyrazine-2-carboxylate

methyl 3-[[methoxy-(naphthalen-1-ylamino)methylidene]amino]pyrazine-2-carboxylate (PubChem CID 10711893) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is methyl 3-[[methoxy-(naphthalen-1-ylamino)methylidene]amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[methoxy-(naphthalen-1-ylamino)methylidene]amino]pyrazine-2-carboxylate
PubChem CID10711893
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Namemethyl 3-[[methoxy-(naphthalen-1-ylamino)methylidene]amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1/N=C(/Nc1cccc2ccccc12)OC
InChIInChI=1S/C18H16N4O3/c1-24-17(23)15-16(20-11-10-19-15)22-18(25-2)21-14-9-5-7-12-6-3-4-8-13(12)14/h3-11H,1-2H3,(H,20,21,22)
InChIKeyQAMCDIGVFVLRST-UHFFFAOYSA-N
XLogP3.16
TPSA85.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
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 methyl 3-[[methoxy-(naphthalen-1-ylamino)methylidene]amino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[[methoxy-(naphthalen-1-ylamino)methylidene]amino]pyrazine-2-carboxylate (CID 10711893) is methyl 3-[[methoxy-(naphthalen-1-ylamino)methylidene]amino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[[methoxy-(naphthalen-1-ylamino)methylidene]amino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[[methoxy-(naphthalen-1-ylamino)methylidene]amino]pyrazine-2-carboxylate is COC(=O)c1nccnc1/N=C(/Nc1cccc2ccccc12)OC.
What is the InChIKey of methyl 3-[[methoxy-(naphthalen-1-ylamino)methylidene]amino]pyrazine-2-carboxylate?
The InChIKey is QAMCDIGVFVLRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-24-17(23)15-16(20-11-10-19-15)22-18(25-2)21-14-9-5-7-12-6-3-4-8-13(12)14/h3-11H,1-2H3,(H,20,21,22).
What are the key properties of methyl 3-[[methoxy-(naphthalen-1-ylamino)methylidene]amino]pyrazine-2-carboxylate?
methyl 3-[[methoxy-(naphthalen-1-ylamino)methylidene]amino]pyrazine-2-carboxylate has a molecular weight of 336.35 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[methoxy-(naphthalen-1-ylamino)methylidene]amino]pyrazine-2-carboxylate is sourced from PubChem (CID 10711893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).