6-(3,5-dimethylpyrazol-1-yl)-4-N-phenyl-2-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine

C24H26N8O3 — CID 20846859

IUPAC6-(3,5-dimethylpyrazol-1-yl)-4-N-phenyl-2-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
SMILESCOc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)cc(OC)c1OC
InChIInChI=1S/C24H26N8O3/c1-15-11-16(2)32(31-15)24-28-22(26-18-9-7-6-8-10-18)27-23(29-24)30-25-14-17-12-19(33-3)21(35-5)20(13-17)34-4/h6-14H,1-5H3,(H2,26,27,28,29,30)/b25-14+
InChIKeyKOYGLTLBUXYMNL-AFUMVMLFSA-N
MW474.53 g/mol
LogP3.89
Rot. Bonds9

About 6-(3,5-dimethylpyrazol-1-yl)-4-N-phenyl-2-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine

6-(3,5-dimethylpyrazol-1-yl)-4-N-phenyl-2-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine (PubChem CID 20846859) has the molecular formula C24H26N8O3 and a molecular weight of 474.53 g/mol. Its IUPAC name is 6-(3,5-dimethylpyrazol-1-yl)-4-N-phenyl-2-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(3,5-dimethylpyrazol-1-yl)-4-N-phenyl-2-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
PubChem CID20846859
Molecular FormulaC24H26N8O3
Molecular Weight474.53 g/mol
Exact Mass474.21
IUPAC Name6-(3,5-dimethylpyrazol-1-yl)-4-N-phenyl-2-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
SMILESCOc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)cc(OC)c1OC
InChIInChI=1S/C24H26N8O3/c1-15-11-16(2)32(31-15)24-28-22(26-18-9-7-6-8-10-18)27-23(29-24)30-25-14-17-12-19(33-3)21(35-5)20(13-17)34-4/h6-14H,1-5H3,(H2,26,27,28,29,30)/b25-14+
InChIKeyKOYGLTLBUXYMNL-AFUMVMLFSA-N
XLogP3.89
TPSA120.60 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.53
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 6-(3,5-dimethylpyrazol-1-yl)-4-N-phenyl-2-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(3,5-dimethylpyrazol-1-yl)-4-N-phenyl-2-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine (CID 20846859) is 6-(3,5-dimethylpyrazol-1-yl)-4-N-phenyl-2-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(3,5-dimethylpyrazol-1-yl)-4-N-phenyl-2-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(3,5-dimethylpyrazol-1-yl)-4-N-phenyl-2-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine is COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)cc(OC)c1OC.
What is the InChIKey of 6-(3,5-dimethylpyrazol-1-yl)-4-N-phenyl-2-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?
The InChIKey is KOYGLTLBUXYMNL-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H26N8O3/c1-15-11-16(2)32(31-15)24-28-22(26-18-9-7-6-8-10-18)27-23(29-24)30-25-14-17-12-19(33-3)21(35-5)20(13-17)34-4/h6-14H,1-5H3,(H2,26,27,28,29,30)/b25-14+.
What are the key properties of 6-(3,5-dimethylpyrazol-1-yl)-4-N-phenyl-2-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?
6-(3,5-dimethylpyrazol-1-yl)-4-N-phenyl-2-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine has a molecular weight of 474.53 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylpyrazol-1-yl)-4-N-phenyl-2-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 20846859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).