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

C20H21N5O3 — CID 22478791

IUPACN-(2-aminophenyl)-4-[[(2,6-dimethoxypyrimidin-4-yl)amino]methyl]benzamide
SMILESCOc1cc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)nc(OC)n1
InChIInChI=1S/C20H21N5O3/c1-27-18-11-17(24-20(25-18)28-2)22-12-13-7-9-14(10-8-13)19(26)23-16-6-4-3-5-15(16)21/h3-11H,12,21H2,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyXMAUBKDJVYKLGX-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.94
Rot. Bonds7

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

N-(2-aminophenyl)-4-[[(2,6-dimethoxypyrimidin-4-yl)amino]methyl]benzamide (PubChem CID 22478791) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[(2,6-dimethoxypyrimidin-4-yl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[(2,6-dimethoxypyrimidin-4-yl)amino]methyl]benzamide
PubChem CID22478791
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC NameN-(2-aminophenyl)-4-[[(2,6-dimethoxypyrimidin-4-yl)amino]methyl]benzamide
SMILESCOc1cc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)nc(OC)n1
InChIInChI=1S/C20H21N5O3/c1-27-18-11-17(24-20(25-18)28-2)22-12-13-7-9-14(10-8-13)19(26)23-16-6-4-3-5-15(16)21/h3-11H,12,21H2,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyXMAUBKDJVYKLGX-UHFFFAOYSA-N
XLogP2.94
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)-4-[(3-methoxyanilino)methyl]benzamide
CID 22478895
N-(2-aminophenyl)-4-[(4-methoxy-2-methylanilino)methyl]benzamide
CID 22478761
N-(2,6-dimethoxypyrimidin-4-yl)benzamide
CID 3867896
N-(2-aminophenyl)-4-[(3,5-dimethylanilino)methyl]benzamide
CID 22478639
N-(2-aminophenyl)-4-(2,2-dimethylpropyl)benzamide
CID 58916411
N-(2-aminophenyl)-4-[[[4-chloro-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]methyl]benzamide
CID 20786083
methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;pyridine
CID 174424077
N-(2-aminophenyl)-4-[(E)-3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]prop-1-enyl]benzamide
CID 10430420
4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide
CID 87079051
N-(2-aminophenyl)-4-[[(2-phenylacetyl)amino]methyl]benzamide
CID 11348920
N-(2-aminophenyl)-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]benzamide
CID 22478912
N-(2-fluorophenyl)-2-[(4-methoxyphenyl)methylamino]pyridine-4-carboxamide
CID 109171310

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[(2,6-dimethoxypyrimidin-4-yl)amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[(2,6-dimethoxypyrimidin-4-yl)amino]methyl]benzamide (CID 22478791) is N-(2-aminophenyl)-4-[[(2,6-dimethoxypyrimidin-4-yl)amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[(2,6-dimethoxypyrimidin-4-yl)amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[(2,6-dimethoxypyrimidin-4-yl)amino]methyl]benzamide is COc1cc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)nc(OC)n1.
What is the InChIKey of N-(2-aminophenyl)-4-[[(2,6-dimethoxypyrimidin-4-yl)amino]methyl]benzamide?
The InChIKey is XMAUBKDJVYKLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-27-18-11-17(24-20(25-18)28-2)22-12-13-7-9-14(10-8-13)19(26)23-16-6-4-3-5-15(16)21/h3-11H,12,21H2,1-2H3,(H,23,26)(H,22,24,25).
What are the key properties of N-(2-aminophenyl)-4-[[(2,6-dimethoxypyrimidin-4-yl)amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[(2,6-dimethoxypyrimidin-4-yl)amino]methyl]benzamide has a molecular weight of 379.42 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[(2,6-dimethoxypyrimidin-4-yl)amino]methyl]benzamide is sourced from PubChem (CID 22478791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).