N-(2-aminophenyl)-4-[(1,3,5-triazin-2-ylamino)methyl]benzamide

C17H16N6O — CID 90786983

IUPACN-(2-aminophenyl)-4-[(1,3,5-triazin-2-ylamino)methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNc2ncncn2)cc1
InChIInChI=1S/C17H16N6O/c18-14-3-1-2-4-15(14)23-16(24)13-7-5-12(6-8-13)9-20-17-21-10-19-11-22-17/h1-8,10-11H,9,18H2,(H,23,24)(H,19,20,21,22)
InChIKeyJWMIIRDYUNHBEL-UHFFFAOYSA-N
MW320.36 g/mol
LogP2.32
Rot. Bonds5

About N-(2-aminophenyl)-4-[(1,3,5-triazin-2-ylamino)methyl]benzamide

N-(2-aminophenyl)-4-[(1,3,5-triazin-2-ylamino)methyl]benzamide (PubChem CID 90786983) has the molecular formula C17H16N6O and a molecular weight of 320.36 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[(1,3,5-triazin-2-ylamino)methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[(1,3,5-triazin-2-ylamino)methyl]benzamide
PubChem CID90786983
Molecular FormulaC17H16N6O
Molecular Weight320.36 g/mol
Exact Mass320.14
IUPAC NameN-(2-aminophenyl)-4-[(1,3,5-triazin-2-ylamino)methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNc2ncncn2)cc1
InChIInChI=1S/C17H16N6O/c18-14-3-1-2-4-15(14)23-16(24)13-7-5-12(6-8-13)9-20-17-21-10-19-11-22-17/h1-8,10-11H,9,18H2,(H,23,24)(H,19,20,21,22)
InChIKeyJWMIIRDYUNHBEL-UHFFFAOYSA-N
XLogP2.32
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.32
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-[(1,3,5-triazin-2-ylamino)methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[(1,3,5-triazin-2-ylamino)methyl]benzamide (CID 90786983) is N-(2-aminophenyl)-4-[(1,3,5-triazin-2-ylamino)methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[(1,3,5-triazin-2-ylamino)methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[(1,3,5-triazin-2-ylamino)methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CNc2ncncn2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[(1,3,5-triazin-2-ylamino)methyl]benzamide?
The InChIKey is JWMIIRDYUNHBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O/c18-14-3-1-2-4-15(14)23-16(24)13-7-5-12(6-8-13)9-20-17-21-10-19-11-22-17/h1-8,10-11H,9,18H2,(H,23,24)(H,19,20,21,22).
What are the key properties of N-(2-aminophenyl)-4-[(1,3,5-triazin-2-ylamino)methyl]benzamide?
N-(2-aminophenyl)-4-[(1,3,5-triazin-2-ylamino)methyl]benzamide has a molecular weight of 320.36 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[(1,3,5-triazin-2-ylamino)methyl]benzamide is sourced from PubChem (CID 90786983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).