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

C27H28N6O2 — CID 69375796

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

1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-[2-(2-methylphenyl)ethyl]urea (PubChem CID 69375796) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-[2-(2-methylphenyl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-[2-(2-methylphenyl)ethyl]urea
• PubChem CID: 69375796
• Molecular Formula: C27H28N6O2
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.23
• IUPAC Name: 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-[2-(2-methylphenyl)ethyl]urea
• SMILES: CNc1nccc(-c2cccnc2Oc2ccc(N(CCc3ccccc3C)C(N)=O)cc2C)n1
• InChI: InChI=1S/C27H28N6O2/c1-18-7-4-5-8-20(18)13-16-33(26(28)34)21-10-11-24(19(2)17-21)35-25-22(9-6-14-30-25)23-12-15-31-27(29-3)32-23/h4-12,14-15,17H,13,16H2,1-3H3,(H2,28,34)(H,29,31,32)
• InChIKey: ZVFNMLSXNOJHGI-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 106.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-[2-(2-methylphenyl)ethyl]urea (CID 69375796) is 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-[2-(2-methylphenyl)ethyl]urea.

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

The canonical SMILES for 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-[2-(2-methylphenyl)ethyl]urea is CNc1nccc(-c2cccnc2Oc2ccc(N(CCc3ccccc3C)C(N)=O)cc2C)n1.

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

The InChIKey is ZVFNMLSXNOJHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-18-7-4-5-8-20(18)13-16-33(26(28)34)21-10-11-24(19(2)17-21)35-25-22(9-6-14-30-25)23-12-15-31-27(29-3)32-23/h4-12,14-15,17H,13,16H2,1-3H3,(H2,28,34)(H,29,31,32).

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

1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-[2-(2-methylphenyl)ethyl]urea has a molecular weight of 468.56 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-[2-(2-methylphenyl)ethyl]urea is sourced from PubChem (CID 69375796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).