N-(2-amino-4-hydroxyphenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide

C23H20N6O2 — CID 73347538

IUPACN-(2-amino-4-hydroxyphenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide
SMILESNc1cc(O)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIInChI=1S/C23H20N6O2/c24-19-12-18(30)7-8-21(19)28-22(31)16-5-3-15(4-6-16)13-27-23-26-11-9-20(29-23)17-2-1-10-25-14-17/h1-12,14,30H,13,24H2,(H,28,31)(H,26,27,29)
InChIKeyLOHHXXUJDXQQPM-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.69
Rot. Bonds6

About N-(2-amino-4-hydroxyphenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide

N-(2-amino-4-hydroxyphenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide (PubChem CID 73347538) has the molecular formula C23H20N6O2 and a molecular weight of 412.45 g/mol. Its IUPAC name is N-(2-amino-4-hydroxyphenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-4-hydroxyphenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide
PubChem CID73347538
Molecular FormulaC23H20N6O2
Molecular Weight412.45 g/mol
Exact Mass412.16
IUPAC NameN-(2-amino-4-hydroxyphenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide
SMILESNc1cc(O)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIInChI=1S/C23H20N6O2/c24-19-12-18(30)7-8-21(19)28-22(31)16-5-3-15(4-6-16)13-27-23-26-11-9-20(29-23)17-2-1-10-25-14-17/h1-12,14,30H,13,24H2,(H,28,31)(H,26,27,29)
InChIKeyLOHHXXUJDXQQPM-UHFFFAOYSA-N
XLogP3.69
TPSA126.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-hydroxyphenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide?
The IUPAC name of N-(2-amino-4-hydroxyphenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide (CID 73347538) is N-(2-amino-4-hydroxyphenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide.
What is the SMILES notation for N-(2-amino-4-hydroxyphenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide?
The canonical SMILES for N-(2-amino-4-hydroxyphenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide is Nc1cc(O)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1.
What is the InChIKey of N-(2-amino-4-hydroxyphenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide?
The InChIKey is LOHHXXUJDXQQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2/c24-19-12-18(30)7-8-21(19)28-22(31)16-5-3-15(4-6-16)13-27-23-26-11-9-20(29-23)17-2-1-10-25-14-17/h1-12,14,30H,13,24H2,(H,28,31)(H,26,27,29).
What are the key properties of N-(2-amino-4-hydroxyphenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide?
N-(2-amino-4-hydroxyphenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide has a molecular weight of 412.45 g/mol, XLogP of 3.69, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-hydroxyphenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide is sourced from PubChem (CID 73347538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).