N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide

C14H16N6O5 — CID 6863895

IUPACN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
SMILESCOc1ccc(/C=N/NC(=O)CNc2n[nH]c(=O)[nH]c2=O)cc1OC
InChIInChI=1S/C14H16N6O5/c1-24-9-4-3-8(5-10(9)25-2)6-16-18-11(21)7-15-12-13(22)17-14(23)20-19-12/h3-6H,7H2,1-2H3,(H,15,19)(H,18,21)(H2,17,20,22,23)/b16-6+
InChIKeyASFMLMVKOFTICN-OMCISZLKSA-N
MW348.32 g/mol
LogP-0.96
Rot. Bonds7

About N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide (PubChem CID 6863895) has the molecular formula C14H16N6O5 and a molecular weight of 348.32 g/mol. Its IUPAC name is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
PubChem CID6863895
Molecular FormulaC14H16N6O5
Molecular Weight348.32 g/mol
Exact Mass348.12
IUPAC NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
SMILESCOc1ccc(/C=N/NC(=O)CNc2n[nH]c(=O)[nH]c2=O)cc1OC
InChIInChI=1S/C14H16N6O5/c1-24-9-4-3-8(5-10(9)25-2)6-16-18-11(21)7-15-12-13(22)17-14(23)20-19-12/h3-6H,7H2,1-2H3,(H,15,19)(H,18,21)(H2,17,20,22,23)/b16-6+
InChIKeyASFMLMVKOFTICN-OMCISZLKSA-N
XLogP-0.96
TPSA150.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide?
The IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide (CID 6863895) is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide.
What is the SMILES notation for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide?
The canonical SMILES for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide is COc1ccc(/C=N/NC(=O)CNc2n[nH]c(=O)[nH]c2=O)cc1OC.
What is the InChIKey of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide?
The InChIKey is ASFMLMVKOFTICN-OMCISZLKSA-N. The full InChI is InChI=1S/C14H16N6O5/c1-24-9-4-3-8(5-10(9)25-2)6-16-18-11(21)7-15-12-13(22)17-14(23)20-19-12/h3-6H,7H2,1-2H3,(H,15,19)(H,18,21)(H2,17,20,22,23)/b16-6+.
What are the key properties of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide?
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide has a molecular weight of 348.32 g/mol, XLogP of -0.96, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide is sourced from PubChem (CID 6863895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).