1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]oxyphenyl]urea

C23H23ClF3N5O3 — CID 24997950

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]oxyphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 24997950) has the molecular formula C23H23ClF3N5O3 and a molecular weight of 509.92 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]oxyphenyl]urea
• PubChem CID: 24997950
• Molecular Formula: C23H23ClF3N5O3
• Molecular Weight: 509.92 g/mol
• Exact Mass: 509.14
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]oxyphenyl]urea
• SMILES: CC(C)[C@@H](CO)Nc1nccc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)n1
• InChI: InChI=1S/C23H23ClF3N5O3/c1-13(2)19(12-33)31-21-28-10-9-20(32-21)35-16-6-3-14(4-7-16)29-22(34)30-15-5-8-18(24)17(11-15)23(25,26)27/h3-11,13,19,33H,12H2,1-2H3,(H,28,31,32)(H2,29,30,34)/t19-/m1/s1
• InChIKey: ZZFDTSSRDBLVIA-LJQANCHMSA-N
• XLogP: 6.01
• TPSA: 108.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.92
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]oxyphenyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]oxyphenyl]urea (CID 24997950) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]oxyphenyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]oxyphenyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]oxyphenyl]urea is CC(C)[C@@H](CO)Nc1nccc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)n1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]oxyphenyl]urea?

The InChIKey is ZZFDTSSRDBLVIA-LJQANCHMSA-N. The full InChI is InChI=1S/C23H23ClF3N5O3/c1-13(2)19(12-33)31-21-28-10-9-20(32-21)35-16-6-3-14(4-7-16)29-22(34)30-15-5-8-18(24)17(11-15)23(25,26)27/h3-11,13,19,33H,12H2,1-2H3,(H,28,31,32)(H2,29,30,34)/t19-/m1/s1.

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]oxyphenyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 509.92 g/mol, XLogP of 6.01, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 24997950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).