N-(2-aminophenyl)-4-[[[4-[4-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]methyl]benzamide

C28H30N6O2 — CID 44570974

IUPACN-(2-aminophenyl)-4-[[[4-[4-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]methyl]benzamide
SMILESCN(C)CCOc1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cc1
InChIInChI=1S/C28H30N6O2/c1-34(2)17-18-36-23-13-11-21(12-14-23)25-15-16-30-28(33-25)31-19-20-7-9-22(10-8-20)27(35)32-26-6-4-3-5-24(26)29/h3-16H,17-19,29H2,1-2H3,(H,32,35)(H,30,31,33)
InChIKeyZEOFRHGPIZLTSA-UHFFFAOYSA-N
MW482.59 g/mol
LogP4.53
Rot. Bonds10

About N-(2-aminophenyl)-4-[[[4-[4-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]methyl]benzamide

N-(2-aminophenyl)-4-[[[4-[4-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]methyl]benzamide (PubChem CID 44570974) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[4-[4-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[[4-[4-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]methyl]benzamide
PubChem CID44570974
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC NameN-(2-aminophenyl)-4-[[[4-[4-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]methyl]benzamide
SMILESCN(C)CCOc1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cc1
InChIInChI=1S/C28H30N6O2/c1-34(2)17-18-36-23-13-11-21(12-14-23)25-15-16-30-28(33-25)31-19-20-7-9-22(10-8-20)27(35)32-26-6-4-3-5-24(26)29/h3-16H,17-19,29H2,1-2H3,(H,32,35)(H,30,31,33)
InChIKeyZEOFRHGPIZLTSA-UHFFFAOYSA-N
XLogP4.53
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[4-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[[4-[4-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]methyl]benzamide (CID 44570974) is N-(2-aminophenyl)-4-[[[4-[4-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[[4-[4-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[[4-[4-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]methyl]benzamide is CN(C)CCOc1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[[4-[4-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]methyl]benzamide?
The InChIKey is ZEOFRHGPIZLTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-34(2)17-18-36-23-13-11-21(12-14-23)25-15-16-30-28(33-25)31-19-20-7-9-22(10-8-20)27(35)32-26-6-4-3-5-24(26)29/h3-16H,17-19,29H2,1-2H3,(H,32,35)(H,30,31,33).
What are the key properties of N-(2-aminophenyl)-4-[[[4-[4-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[[4-[4-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]methyl]benzamide has a molecular weight of 482.59 g/mol, XLogP of 4.53, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[[4-[4-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 44570974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).