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

C23H20N6O — CID 44570643

IUPACN-(2-aminophenyl)-4-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNc2ccnc(-c3cccnc3)n2)cc1
InChIInChI=1S/C23H20N6O/c24-19-5-1-2-6-20(19)28-23(30)17-9-7-16(8-10-17)14-27-21-11-13-26-22(29-21)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
InChIKeyZCBKPBFGBCCNRX-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.99
Rot. Bonds6

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

N-(2-aminophenyl)-4-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methyl]benzamide (PubChem CID 44570643) has the molecular formula C23H20N6O and a molecular weight of 396.45 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methyl]benzamide
PubChem CID44570643
Molecular FormulaC23H20N6O
Molecular Weight396.45 g/mol
Exact Mass396.17
IUPAC NameN-(2-aminophenyl)-4-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNc2ccnc(-c3cccnc3)n2)cc1
InChIInChI=1S/C23H20N6O/c24-19-5-1-2-6-20(19)28-23(30)17-9-7-16(8-10-17)14-27-21-11-13-26-22(29-21)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
InChIKeyZCBKPBFGBCCNRX-UHFFFAOYSA-N
XLogP3.99
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.99
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-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methyl]benzamide (CID 44570643) is N-(2-aminophenyl)-4-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CNc2ccnc(-c3cccnc3)n2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methyl]benzamide?
The InChIKey is ZCBKPBFGBCCNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O/c24-19-5-1-2-6-20(19)28-23(30)17-9-7-16(8-10-17)14-27-21-11-13-26-22(29-21)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29).
What are the key properties of N-(2-aminophenyl)-4-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methyl]benzamide has a molecular weight of 396.45 g/mol, XLogP of 3.99, 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-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methyl]benzamide is sourced from PubChem (CID 44570643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).