1-(3-tert-butylphenyl)-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-methylphenyl]urea

C29H31N5O2 — CID 58396466

About 1-(3-tert-butylphenyl)-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-methylphenyl]urea

1-(3-tert-butylphenyl)-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-methylphenyl]urea (PubChem CID 58396466) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 1-(3-tert-butylphenyl)-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-methylphenyl]urea.

Molecular Properties

• Compound Name: 1-(3-tert-butylphenyl)-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-methylphenyl]urea
• PubChem CID: 58396466
• Molecular Formula: C29H31N5O2
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.25
• IUPAC Name: 1-(3-tert-butylphenyl)-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-methylphenyl]urea
• SMILES: CCc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cccc(C(C)(C)C)c3)c(C)c2)n1
• InChI: InChI=1S/C29H31N5O2/c1-6-26-30-16-14-25(33-26)23-11-8-15-31-27(23)36-22-12-13-24(19(2)17-22)34-28(35)32-21-10-7-9-20(18-21)29(3,4)5/h7-18H,6H2,1-5H3,(H2,32,34,35)
• InChIKey: ZTIZVSRCKLYOSL-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 89.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylphenyl)-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-methylphenyl]urea?

The IUPAC name of 1-(3-tert-butylphenyl)-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-methylphenyl]urea (CID 58396466) is 1-(3-tert-butylphenyl)-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-methylphenyl]urea.

What is the SMILES notation for 1-(3-tert-butylphenyl)-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-methylphenyl]urea?

The canonical SMILES for 1-(3-tert-butylphenyl)-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-methylphenyl]urea is CCc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cccc(C(C)(C)C)c3)c(C)c2)n1.

What is the InChIKey of 1-(3-tert-butylphenyl)-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-methylphenyl]urea?

The InChIKey is ZTIZVSRCKLYOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-6-26-30-16-14-25(33-26)23-11-8-15-31-27(23)36-22-12-13-24(19(2)17-22)34-28(35)32-21-10-7-9-20(18-21)29(3,4)5/h7-18H,6H2,1-5H3,(H2,32,34,35).

What are the key properties of 1-(3-tert-butylphenyl)-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-methylphenyl]urea?

1-(3-tert-butylphenyl)-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-methylphenyl]urea has a molecular weight of 481.60 g/mol, XLogP of 7.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-tert-butylphenyl)-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-methylphenyl]urea is sourced from PubChem (CID 58396466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).