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

C22H26N6O3 — CID 58588499

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

1-tert-butyl-3-[3-methoxy-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea (PubChem CID 58588499) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-methoxy-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-tert-butyl-3-[3-methoxy-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
• PubChem CID: 58588499
• Molecular Formula: C22H26N6O3
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.21
• IUPAC Name: 1-tert-butyl-3-[3-methoxy-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
• SMILES: CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)NC(C)(C)C)cc2OC)n1
• InChI: InChI=1S/C22H26N6O3/c1-22(2,3)28-21(29)26-14-8-9-17(18(13-14)30-5)31-19-15(7-6-11-24-19)16-10-12-25-20(23-4)27-16/h6-13H,1-5H3,(H,23,25,27)(H2,26,28,29)
• InChIKey: QQHPACQREAWJAT-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 110.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-tert-butyl-3-[3-methoxy-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea (CID 58588499) is 1-tert-butyl-3-[3-methoxy-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea.

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

The canonical SMILES for 1-tert-butyl-3-[3-methoxy-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea is CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)NC(C)(C)C)cc2OC)n1.

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

The InChIKey is QQHPACQREAWJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-22(2,3)28-21(29)26-14-8-9-17(18(13-14)30-5)31-19-15(7-6-11-24-19)16-10-12-25-20(23-4)27-16/h6-13H,1-5H3,(H,23,25,27)(H2,26,28,29).

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

1-tert-butyl-3-[3-methoxy-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea has a molecular weight of 422.49 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-[3-methoxy-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 58588499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).