N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methylbenzamide

C28H23F2N5O3 — CID 158381201

About N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methylbenzamide

N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methylbenzamide (PubChem CID 158381201) has the molecular formula C28H23F2N5O3 and a molecular weight of 515.52 g/mol. Its IUPAC name is N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methylbenzamide
• PubChem CID: 158381201
• Molecular Formula: C28H23F2N5O3
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.18
• IUPAC Name: N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methylbenzamide
• SMILES: C=C(Nc1ccc(C)c(C(=O)Nc2cnc(Cc3cccc(N)c3)nc2)c1)c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C28H23F2N5O3/c1-16-6-8-21(34-17(2)19-7-9-24-25(12-19)38-28(29,30)37-24)13-23(16)27(36)35-22-14-32-26(33-15-22)11-18-4-3-5-20(31)10-18/h3-10,12-15,34H,2,11,31H2,1H3,(H,35,36)
• InChIKey: YAOMMYRTORFADI-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 111.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methylbenzamide?

The IUPAC name of N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methylbenzamide (CID 158381201) is N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methylbenzamide.

What is the SMILES notation for N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methylbenzamide?

The canonical SMILES for N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methylbenzamide is C=C(Nc1ccc(C)c(C(=O)Nc2cnc(Cc3cccc(N)c3)nc2)c1)c1ccc2c(c1)OC(F)(F)O2.

What is the InChIKey of N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methylbenzamide?

The InChIKey is YAOMMYRTORFADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N5O3/c1-16-6-8-21(34-17(2)19-7-9-24-25(12-19)38-28(29,30)37-24)13-23(16)27(36)35-22-14-32-26(33-15-22)11-18-4-3-5-20(31)10-18/h3-10,12-15,34H,2,11,31H2,1H3,(H,35,36).

What are the key properties of N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methylbenzamide?

N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methylbenzamide has a molecular weight of 515.52 g/mol, XLogP of 5.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methylbenzamide is sourced from PubChem (CID 158381201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).