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

C21H22N6O5 — CID 6862657

IUPAC3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(/C=N/NC(=O)CCNc2n[nH]c(=O)[nH]c2=O)ccc1OCc1ccccc1
InChIInChI=1S/C21H22N6O5/c1-31-17-11-15(7-8-16(17)32-13-14-5-3-2-4-6-14)12-23-25-18(28)9-10-22-19-20(29)24-21(30)27-26-19/h2-8,11-12H,9-10,13H2,1H3,(H,22,26)(H,25,28)(H2,24,27,29,30)/b23-12+
InChIKeyKWQHHLRWJOKMAE-FSJBWODESA-N
MW438.44 g/mol
LogP1.00
Rot. Bonds10

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

3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]propanamide (PubChem CID 6862657) has the molecular formula C21H22N6O5 and a molecular weight of 438.44 g/mol. Its IUPAC name is 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]propanamide
PubChem CID6862657
Molecular FormulaC21H22N6O5
Molecular Weight438.44 g/mol
Exact Mass438.17
IUPAC Name3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(/C=N/NC(=O)CCNc2n[nH]c(=O)[nH]c2=O)ccc1OCc1ccccc1
InChIInChI=1S/C21H22N6O5/c1-31-17-11-15(7-8-16(17)32-13-14-5-3-2-4-6-14)12-23-25-18(28)9-10-22-19-20(29)24-21(30)27-26-19/h2-8,11-12H,9-10,13H2,1H3,(H,22,26)(H,25,28)(H2,24,27,29,30)/b23-12+
InChIKeyKWQHHLRWJOKMAE-FSJBWODESA-N
XLogP1.00
TPSA150.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 51.00
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 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]propanamide (CID 6862657) is 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]propanamide is COc1cc(/C=N/NC(=O)CCNc2n[nH]c(=O)[nH]c2=O)ccc1OCc1ccccc1.
What is the InChIKey of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]propanamide?
The InChIKey is KWQHHLRWJOKMAE-FSJBWODESA-N. The full InChI is InChI=1S/C21H22N6O5/c1-31-17-11-15(7-8-16(17)32-13-14-5-3-2-4-6-14)12-23-25-18(28)9-10-22-19-20(29)24-21(30)27-26-19/h2-8,11-12H,9-10,13H2,1H3,(H,22,26)(H,25,28)(H2,24,27,29,30)/b23-12+.
What are the key properties of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]propanamide?
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]propanamide has a molecular weight of 438.44 g/mol, XLogP of 1.00, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 6862657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).