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

C20H20N6O5 — CID 6862655

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CNc2n[nH]c(=O)[nH]c2=O)ccc1OCc1ccccc1
InChIInChI=1S/C20H20N6O5/c1-30-16-9-14(7-8-15(16)31-12-13-5-3-2-4-6-13)10-22-24-17(27)11-21-18-19(28)23-20(29)26-25-18/h2-10H,11-12H2,1H3,(H,21,25)(H,24,27)(H2,23,26,28,29)/b22-10+
InChIKeyDJJFEUNOGZPJKF-LSHDLFTRSA-N
MW424.42 g/mol
LogP0.61
Rot. Bonds9

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

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide (PubChem CID 6862655) has the molecular formula C20H20N6O5 and a molecular weight of 424.42 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
PubChem CID6862655
Molecular FormulaC20H20N6O5
Molecular Weight424.42 g/mol
Exact Mass424.15
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CNc2n[nH]c(=O)[nH]c2=O)ccc1OCc1ccccc1
InChIInChI=1S/C20H20N6O5/c1-30-16-9-14(7-8-15(16)31-12-13-5-3-2-4-6-13)10-22-24-17(27)11-21-18-19(28)23-20(29)26-25-18/h2-10H,11-12H2,1H3,(H,21,25)(H,24,27)(H2,23,26,28,29)/b22-10+
InChIKeyDJJFEUNOGZPJKF-LSHDLFTRSA-N
XLogP0.61
TPSA150.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 50.61
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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Launch Full Analysis

Related Compounds

(E)-N'-(2,3-Dimethoxybenzylidene)-3-((3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino)propanehydrazide
CID 5347041
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
CID 6863895
N'-{(1Z)-[3-(benzyloxy)phenyl]methylene}-3-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino]propanohydrazide
CID 5449893
2-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)thio]-N'-[(1E)-(4-ethoxy-3-methoxyphenyl)methylene]acetohydrazide
CID 6864520
Piperidin-1-yl-acetic acid (4-benzyloxy-3-ethoxy-benzylidene)-hydrazide
CID 9592877
(3,4-Dimethoxy-benzylidene-hydrazinocarbonylmethyl)-methyl-carbamic acid benzyl ester
CID 9594341
N'-{3-ethoxy-4-[(4-fluorobenzyl)oxy]benzylidene}-2-(4-morpholinyl)acetohydrazide
CID 5974645
N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-piperidin-1-ylacetamide
CID 6871731
Morpholin-4-yl-acetic acid (4-benzyloxy-3-methoxy-benzylidene)-hydrazide
CID 9592931
2-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino]-N'-[(1E)-(4-hydroxy-3-methoxyphenyl)methylene]acetohydrazide
CID 135412039
2-[(3,5-dihydroxy-1,2,4-triazin-6-yl)amino]-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylidene]propanehydrazide (non-preferred name)
CID 135412059
Morpholin-4-yl-acetic acid (4-benzyloxy-3-ethoxy-benzylidene)-hydrazide
CID 9592900

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide (CID 6862655) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)CNc2n[nH]c(=O)[nH]c2=O)ccc1OCc1ccccc1.
What is the InChIKey of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide?
The InChIKey is DJJFEUNOGZPJKF-LSHDLFTRSA-N. The full InChI is InChI=1S/C20H20N6O5/c1-30-16-9-14(7-8-15(16)31-12-13-5-3-2-4-6-13)10-22-24-17(27)11-21-18-19(28)23-20(29)26-25-18/h2-10H,11-12H2,1H3,(H,21,25)(H,24,27)(H2,23,26,28,29)/b22-10+.
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide has a molecular weight of 424.42 g/mol, XLogP of 0.61, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6862655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).