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

C15H18N6O5 — CID 5347039

IUPACN-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
SMILESCOc1ccc(/C=N/NC(=O)CCNc2n[nH]c(=O)[nH]c2=O)c(OC)c1
InChIInChI=1S/C15H18N6O5/c1-25-10-4-3-9(11(7-10)26-2)8-17-19-12(22)5-6-16-13-14(23)18-15(24)21-20-13/h3-4,7-8H,5-6H2,1-2H3,(H,16,20)(H,19,22)(H2,18,21,23,24)/b17-8+
InChIKeyQQYROWFCSCMEMW-CAOOACKPSA-N
MW362.35 g/mol
LogP-0.57
Rot. Bonds8

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

N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide (PubChem CID 5347039) has the molecular formula C15H18N6O5 and a molecular weight of 362.35 g/mol. Its IUPAC name is N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide.

Molecular Properties

Compound NameN-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
PubChem CID5347039
Molecular FormulaC15H18N6O5
Molecular Weight362.35 g/mol
Exact Mass362.13
IUPAC NameN-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
SMILESCOc1ccc(/C=N/NC(=O)CCNc2n[nH]c(=O)[nH]c2=O)c(OC)c1
InChIInChI=1S/C15H18N6O5/c1-25-10-4-3-9(11(7-10)26-2)8-17-19-12(22)5-6-16-13-14(23)18-15(24)21-20-13/h3-4,7-8H,5-6H2,1-2H3,(H,16,20)(H,19,22)(H2,18,21,23,24)/b17-8+
InChIKeyQQYROWFCSCMEMW-CAOOACKPSA-N
XLogP-0.57
TPSA150.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 5-0.57
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)-(2,4-dimethoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide?
The IUPAC name of N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide (CID 5347039) is N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide.
What is the SMILES notation for N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide?
The canonical SMILES for N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide is COc1ccc(/C=N/NC(=O)CCNc2n[nH]c(=O)[nH]c2=O)c(OC)c1.
What is the InChIKey of N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide?
The InChIKey is QQYROWFCSCMEMW-CAOOACKPSA-N. The full InChI is InChI=1S/C15H18N6O5/c1-25-10-4-3-9(11(7-10)26-2)8-17-19-12(22)5-6-16-13-14(23)18-15(24)21-20-13/h3-4,7-8H,5-6H2,1-2H3,(H,16,20)(H,19,22)(H2,18,21,23,24)/b17-8+.
What are the key properties of N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide?
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide has a molecular weight of 362.35 g/mol, XLogP of -0.57, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide is sourced from PubChem (CID 5347039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).