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

C21H22N6O2 — CID 58588254

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

1-cyclopropyl-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea (PubChem CID 58588254) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
• PubChem CID: 58588254
• Molecular Formula: C21H22N6O2
• Molecular Weight: 390.45 g/mol
• Exact Mass: 390.18
• IUPAC Name: 1-cyclopropyl-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
• SMILES: CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)NC3CC3)cc2C)n1
• InChI: InChI=1S/C21H22N6O2/c1-13-12-15(26-21(28)25-14-5-6-14)7-8-18(13)29-19-16(4-3-10-23-19)17-9-11-24-20(22-2)27-17/h3-4,7-12,14H,5-6H2,1-2H3,(H,22,24,27)(H2,25,26,28)
• InChIKey: LMZPVZJOVHCWTM-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 101.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.45
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-cyclopropyl-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea (CID 58588254) is 1-cyclopropyl-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea.

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

The canonical SMILES for 1-cyclopropyl-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea is CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)NC3CC3)cc2C)n1.

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

The InChIKey is LMZPVZJOVHCWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-13-12-15(26-21(28)25-14-5-6-14)7-8-18(13)29-19-16(4-3-10-23-19)17-9-11-24-20(22-2)27-17/h3-4,7-12,14H,5-6H2,1-2H3,(H,22,24,27)(H2,25,26,28).

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

1-cyclopropyl-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea has a molecular weight of 390.45 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 58588254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).