N-(2-aminophenyl)-4-[[(4-thiophen-3-ylpyrimidin-2-yl)amino]methyl]benzamide

C22H19N5OS — CID 44570892

IUPACN-(2-aminophenyl)-4-[[(4-thiophen-3-ylpyrimidin-2-yl)amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3ccsc3)n2)cc1
InChIInChI=1S/C22H19N5OS/c23-18-3-1-2-4-20(18)26-21(28)16-7-5-15(6-8-16)13-25-22-24-11-9-19(27-22)17-10-12-29-14-17/h1-12,14H,13,23H2,(H,26,28)(H,24,25,27)
InChIKeyGLCJWPFPBMUPAB-UHFFFAOYSA-N
MW401.50 g/mol
LogP4.65
Rot. Bonds6

About N-(2-aminophenyl)-4-[[(4-thiophen-3-ylpyrimidin-2-yl)amino]methyl]benzamide

N-(2-aminophenyl)-4-[[(4-thiophen-3-ylpyrimidin-2-yl)amino]methyl]benzamide (PubChem CID 44570892) has the molecular formula C22H19N5OS and a molecular weight of 401.50 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[(4-thiophen-3-ylpyrimidin-2-yl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[(4-thiophen-3-ylpyrimidin-2-yl)amino]methyl]benzamide
PubChem CID44570892
Molecular FormulaC22H19N5OS
Molecular Weight401.50 g/mol
Exact Mass401.13
IUPAC NameN-(2-aminophenyl)-4-[[(4-thiophen-3-ylpyrimidin-2-yl)amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3ccsc3)n2)cc1
InChIInChI=1S/C22H19N5OS/c23-18-3-1-2-4-20(18)26-21(28)16-7-5-15(6-8-16)13-25-22-24-11-9-19(27-22)17-10-12-29-14-17/h1-12,14H,13,23H2,(H,26,28)(H,24,25,27)
InChIKeyGLCJWPFPBMUPAB-UHFFFAOYSA-N
XLogP4.65
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[(4-thiophen-3-ylpyrimidin-2-yl)amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[(4-thiophen-3-ylpyrimidin-2-yl)amino]methyl]benzamide (CID 44570892) is N-(2-aminophenyl)-4-[[(4-thiophen-3-ylpyrimidin-2-yl)amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[(4-thiophen-3-ylpyrimidin-2-yl)amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[(4-thiophen-3-ylpyrimidin-2-yl)amino]methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3ccsc3)n2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[(4-thiophen-3-ylpyrimidin-2-yl)amino]methyl]benzamide?
The InChIKey is GLCJWPFPBMUPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS/c23-18-3-1-2-4-20(18)26-21(28)16-7-5-15(6-8-16)13-25-22-24-11-9-19(27-22)17-10-12-29-14-17/h1-12,14H,13,23H2,(H,26,28)(H,24,25,27).
What are the key properties of N-(2-aminophenyl)-4-[[(4-thiophen-3-ylpyrimidin-2-yl)amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[(4-thiophen-3-ylpyrimidin-2-yl)amino]methyl]benzamide has a molecular weight of 401.50 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[(4-thiophen-3-ylpyrimidin-2-yl)amino]methyl]benzamide is sourced from PubChem (CID 44570892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).