N-[(4-methoxyphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

C23H23N7O2 — CID 162366067

IUPACN-[(4-methoxyphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
SMILESCOc1ccc(CNC(=O)c2cccc(NCc3nnc(-c4ccncn4)n3C)c2)cc1
InChIInChI=1S/C23H23N7O2/c1-30-21(28-29-22(30)20-10-11-24-15-27-20)14-25-18-5-3-4-17(12-18)23(31)26-13-16-6-8-19(32-2)9-7-16/h3-12,15,25H,13-14H2,1-2H3,(H,26,31)
InChIKeyFFYALEJXLJLAOI-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.82
Rot. Bonds8

About N-[(4-methoxyphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

N-[(4-methoxyphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (PubChem CID 162366067) has the molecular formula C23H23N7O2 and a molecular weight of 429.48 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
PubChem CID162366067
Molecular FormulaC23H23N7O2
Molecular Weight429.48 g/mol
Exact Mass429.19
IUPAC NameN-[(4-methoxyphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
SMILESCOc1ccc(CNC(=O)c2cccc(NCc3nnc(-c4ccncn4)n3C)c2)cc1
InChIInChI=1S/C23H23N7O2/c1-30-21(28-29-22(30)20-10-11-24-15-27-20)14-25-18-5-3-4-17(12-18)23(31)26-13-16-6-8-19(32-2)9-7-16/h3-12,15,25H,13-14H2,1-2H3,(H,26,31)
InChIKeyFFYALEJXLJLAOI-UHFFFAOYSA-N
XLogP2.82
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(4-methoxyphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (CID 162366067) is N-[(4-methoxyphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is COc1ccc(CNC(=O)c2cccc(NCc3nnc(-c4ccncn4)n3C)c2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The InChIKey is FFYALEJXLJLAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2/c1-30-21(28-29-22(30)20-10-11-24-15-27-20)14-25-18-5-3-4-17(12-18)23(31)26-13-16-6-8-19(32-2)9-7-16/h3-12,15,25H,13-14H2,1-2H3,(H,26,31).
What are the key properties of N-[(4-methoxyphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
N-[(4-methoxyphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide has a molecular weight of 429.48 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is sourced from PubChem (CID 162366067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).