1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)phenyl]urea

C28H26ClF3N6O3 — CID 118596686

About 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)phenyl]urea

1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)phenyl]urea (PubChem CID 118596686) has the molecular formula C28H26ClF3N6O3 and a molecular weight of 587.00 g/mol. Its IUPAC name is 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 118596686
• Molecular Formula: C28H26ClF3N6O3
• Molecular Weight: 587.00 g/mol
• Exact Mass: 586.17
• IUPAC Name: 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)phenyl]urea
• SMILES: CC(C)(O)CCc1ccc(C(F)(F)F)cc1NC(=O)Nc1cnc(Oc2ccc(-c3cc(Cl)cnc3N)cc2)nc1
• InChI: InChI=1S/C28H26ClF3N6O3/c1-27(2,40)10-9-17-3-6-18(28(30,31)32)11-23(17)38-25(39)37-20-14-35-26(36-15-20)41-21-7-4-16(5-8-21)22-12-19(29)13-34-24(22)33/h3-8,11-15,40H,9-10H2,1-2H3,(H2,33,34)(H2,37,38,39)
• InChIKey: FFEKEBDAKTWYIE-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 135.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.00
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)phenyl]urea (CID 118596686) is 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)phenyl]urea is CC(C)(O)CCc1ccc(C(F)(F)F)cc1NC(=O)Nc1cnc(Oc2ccc(-c3cc(Cl)cnc3N)cc2)nc1.

What is the InChIKey of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)phenyl]urea?

The InChIKey is FFEKEBDAKTWYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N6O3/c1-27(2,40)10-9-17-3-6-18(28(30,31)32)11-23(17)38-25(39)37-20-14-35-26(36-15-20)41-21-7-4-16(5-8-21)22-12-19(29)13-34-24(22)33/h3-8,11-15,40H,9-10H2,1-2H3,(H2,33,34)(H2,37,38,39).

What are the key properties of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)phenyl]urea?

1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)phenyl]urea has a molecular weight of 587.00 g/mol, XLogP of 6.93, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118596686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).