N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide

C15H16N4O4 — CID 5335546

IUPACN-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cnccn2)cc(OC)c1OC
InChIInChI=1S/C15H16N4O4/c1-21-12-6-10(7-13(22-2)14(12)23-3)8-18-19-15(20)11-9-16-4-5-17-11/h4-9H,1-3H3,(H,19,20)/b18-8+
InChIKeyFPBWXDUKTWKNMF-QGMBQPNBSA-N
MW316.32 g/mol
LogP1.27
Rot. Bonds6

About N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide

N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide (PubChem CID 5335546) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide
PubChem CID5335546
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC NameN-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cnccn2)cc(OC)c1OC
InChIInChI=1S/C15H16N4O4/c1-21-12-6-10(7-13(22-2)14(12)23-3)8-18-19-15(20)11-9-16-4-5-17-11/h4-9H,1-3H3,(H,19,20)/b18-8+
InChIKeyFPBWXDUKTWKNMF-QGMBQPNBSA-N
XLogP1.27
TPSA94.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide?
The IUPAC name of N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide (CID 5335546) is N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide?
The canonical SMILES for N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide is COc1cc(/C=N/NC(=O)c2cnccn2)cc(OC)c1OC.
What is the InChIKey of N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide?
The InChIKey is FPBWXDUKTWKNMF-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H16N4O4/c1-21-12-6-10(7-13(22-2)14(12)23-3)8-18-19-15(20)11-9-16-4-5-17-11/h4-9H,1-3H3,(H,19,20)/b18-8+.
What are the key properties of N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide?
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide has a molecular weight of 316.32 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide is sourced from PubChem (CID 5335546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).