4-N-(3,4-difluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine

C₂₂H₁₇F₂N₅O — CID 19153925

About 4-N-(3,4-difluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine

4-N-(3,4-difluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine (PubChem CID 19153925) has the molecular formula C₂₂H₁₇F₂N₅O and a molecular weight of 405.41 g/mol. Its IUPAC name is 4-N-(3,4-difluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

• Compound Name: 4-N-(3,4-difluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
• PubChem CID: 19153925
• Molecular Formula: C₂₂H₁₇F₂N₅O
• Molecular Weight: 405.41 g/mol
• Exact Mass: 405.14
• IUPAC Name: 4-N-(3,4-difluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
• SMILES: Nc1c(Nc2ccc(Oc3ccccc3)cc2)ncnc1Nc1ccc(F)c(F)c1
• InChI: InChI=1S/C22H17F2N5O/c23-18-11-8-15(12-19(18)24)29-22-20(25)21(26-13-27-22)28-14-6-9-17(10-7-14)30-16-4-2-1-3-5-16/h1-13H,25H2,(H2,26,27,28,29)
• InChIKey: WRSOXVIHSCTCKG-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 85.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.41
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-difluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine?

The IUPAC name of 4-N-(3,4-difluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine (CID 19153925) is 4-N-(3,4-difluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine.

What is the SMILES notation for 4-N-(3,4-difluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine?

The canonical SMILES for 4-N-(3,4-difluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine is Nc1c(Nc2ccc(Oc3ccccc3)cc2)ncnc1Nc1ccc(F)c(F)c1.

What is the InChIKey of 4-N-(3,4-difluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine?

The InChIKey is WRSOXVIHSCTCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O/c23-18-11-8-15(12-19(18)24)29-22-20(25)21(26-13-27-22)28-14-6-9-17(10-7-14)30-16-4-2-1-3-5-16/h1-13H,25H2,(H2,26,27,28,29).

What are the key properties of 4-N-(3,4-difluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine?

4-N-(3,4-difluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine has a molecular weight of 405.41 g/mol, XLogP of 5.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(3,4-difluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19153925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 19153925 — identifiers, structure, computed properties (public domain)

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