N-(2-aminophenyl)-4-[(pyrimidin-2-ylamino)methyl]benzamide

C18H17N5O — CID 22478664

IUPACN-(2-aminophenyl)-4-[(pyrimidin-2-ylamino)methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNc2ncccn2)cc1
InChIInChI=1S/C18H17N5O/c19-15-4-1-2-5-16(15)23-17(24)14-8-6-13(7-9-14)12-22-18-20-10-3-11-21-18/h1-11H,12,19H2,(H,23,24)(H,20,21,22)
InChIKeyMYDIPHROYRTYRS-UHFFFAOYSA-N
MW319.37 g/mol
LogP2.92
Rot. Bonds5

About N-(2-aminophenyl)-4-[(pyrimidin-2-ylamino)methyl]benzamide

N-(2-aminophenyl)-4-[(pyrimidin-2-ylamino)methyl]benzamide (PubChem CID 22478664) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[(pyrimidin-2-ylamino)methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[(pyrimidin-2-ylamino)methyl]benzamide
PubChem CID22478664
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC NameN-(2-aminophenyl)-4-[(pyrimidin-2-ylamino)methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNc2ncccn2)cc1
InChIInChI=1S/C18H17N5O/c19-15-4-1-2-5-16(15)23-17(24)14-8-6-13(7-9-14)12-22-18-20-10-3-11-21-18/h1-11H,12,19H2,(H,23,24)(H,20,21,22)
InChIKeyMYDIPHROYRTYRS-UHFFFAOYSA-N
XLogP2.92
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.92
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-[(pyrimidin-2-ylamino)methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[(pyrimidin-2-ylamino)methyl]benzamide (CID 22478664) is N-(2-aminophenyl)-4-[(pyrimidin-2-ylamino)methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[(pyrimidin-2-ylamino)methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[(pyrimidin-2-ylamino)methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CNc2ncccn2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[(pyrimidin-2-ylamino)methyl]benzamide?
The InChIKey is MYDIPHROYRTYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O/c19-15-4-1-2-5-16(15)23-17(24)14-8-6-13(7-9-14)12-22-18-20-10-3-11-21-18/h1-11H,12,19H2,(H,23,24)(H,20,21,22).
What are the key properties of N-(2-aminophenyl)-4-[(pyrimidin-2-ylamino)methyl]benzamide?
N-(2-aminophenyl)-4-[(pyrimidin-2-ylamino)methyl]benzamide has a molecular weight of 319.37 g/mol, XLogP of 2.92, 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-[(pyrimidin-2-ylamino)methyl]benzamide is sourced from PubChem (CID 22478664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).