1-tert-butyl-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]urea

C25H26N6O2 — CID 46890314

About 1-tert-butyl-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]urea

1-tert-butyl-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]urea (PubChem CID 46890314) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-tert-butyl-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]urea
• PubChem CID: 46890314
• Molecular Formula: C25H26N6O2
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.21
• IUPAC Name: 1-tert-butyl-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]urea
• SMILES: CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)NC(C)(C)C)c3ccccc23)n1
• InChI: InChI=1S/C25H26N6O2/c1-25(2,3)31-24(32)30-19-11-12-21(17-9-6-5-8-16(17)19)33-22-18(10-7-14-27-22)20-13-15-28-23(26-4)29-20/h5-15H,1-4H3,(H,26,28,29)(H2,30,31,32)
• InChIKey: OKKAENUKIYEBBD-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 101.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-tert-butyl-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]urea (CID 46890314) is 1-tert-butyl-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]urea.

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

The canonical SMILES for 1-tert-butyl-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]urea is CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)NC(C)(C)C)c3ccccc23)n1.

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

The InChIKey is OKKAENUKIYEBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-25(2,3)31-24(32)30-19-11-12-21(17-9-6-5-8-16(17)19)33-22-18(10-7-14-27-22)20-13-15-28-23(26-4)29-20/h5-15H,1-4H3,(H,26,28,29)(H2,30,31,32).

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

1-tert-butyl-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]urea has a molecular weight of 442.52 g/mol, XLogP of 5.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]urea is sourced from PubChem (CID 46890314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).