1-(4-tert-butylphenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea

C28H30N6O2 — CID 58588545

About 1-(4-tert-butylphenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea

1-(4-tert-butylphenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea (PubChem CID 58588545) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-(4-tert-butylphenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
• PubChem CID: 58588545
• Molecular Formula: C28H30N6O2
• Molecular Weight: 482.59 g/mol
• Exact Mass: 482.24
• IUPAC Name: 1-(4-tert-butylphenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
• SMILES: CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3ccc(C(C)(C)C)cc3)cc2C)n1
• InChI: InChI=1S/C28H30N6O2/c1-18-17-21(33-27(35)32-20-10-8-19(9-11-20)28(2,3)4)12-13-24(18)36-25-22(7-6-15-30-25)23-14-16-31-26(29-5)34-23/h6-17H,1-5H3,(H,29,31,34)(H2,32,33,35)
• InChIKey: FKBFXJJYBMINLJ-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 101.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.59
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea?

The IUPAC name of 1-(4-tert-butylphenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea (CID 58588545) is 1-(4-tert-butylphenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea.

What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea?

The canonical SMILES for 1-(4-tert-butylphenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea is CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3ccc(C(C)(C)C)cc3)cc2C)n1.

What is the InChIKey of 1-(4-tert-butylphenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea?

The InChIKey is FKBFXJJYBMINLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-18-17-21(33-27(35)32-20-10-8-19(9-11-20)28(2,3)4)12-13-24(18)36-25-22(7-6-15-30-25)23-14-16-31-26(29-5)34-23/h6-17H,1-5H3,(H,29,31,34)(H2,32,33,35).

What are the key properties of 1-(4-tert-butylphenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea?

1-(4-tert-butylphenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea has a molecular weight of 482.59 g/mol, XLogP of 6.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylphenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 58588545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).