N-(2-aminophenyl)-4-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]benzamide

C20H21N5O — CID 22478790

IUPACN-(2-aminophenyl)-4-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]benzamide
SMILESCc1cc(C)nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)n1
InChIInChI=1S/C20H21N5O/c1-13-11-14(2)24-20(23-13)22-12-15-7-9-16(10-8-15)19(26)25-18-6-4-3-5-17(18)21/h3-11H,12,21H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyFDBGKYDLLNFNLR-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.54
Rot. Bonds5

About N-(2-aminophenyl)-4-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]benzamide

N-(2-aminophenyl)-4-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]benzamide (PubChem CID 22478790) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]benzamide
PubChem CID22478790
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC NameN-(2-aminophenyl)-4-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]benzamide
SMILESCc1cc(C)nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)n1
InChIInChI=1S/C20H21N5O/c1-13-11-14(2)24-20(23-13)22-12-15-7-9-16(10-8-15)19(26)25-18-6-4-3-5-17(18)21/h3-11H,12,21H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyFDBGKYDLLNFNLR-UHFFFAOYSA-N
XLogP3.54
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]benzamide (CID 22478790) is N-(2-aminophenyl)-4-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]benzamide is Cc1cc(C)nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)n1.
What is the InChIKey of N-(2-aminophenyl)-4-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]benzamide?
The InChIKey is FDBGKYDLLNFNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c1-13-11-14(2)24-20(23-13)22-12-15-7-9-16(10-8-15)19(26)25-18-6-4-3-5-17(18)21/h3-11H,12,21H2,1-2H3,(H,25,26)(H,22,23,24).
What are the key properties of N-(2-aminophenyl)-4-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]benzamide has a molecular weight of 347.42 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]benzamide is sourced from PubChem (CID 22478790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).