1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea

C25H23ClF3N7O2 — CID 121472277

About 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea

1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea (PubChem CID 121472277) has the molecular formula C25H23ClF3N7O2 and a molecular weight of 545.95 g/mol. Its IUPAC name is 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea
• PubChem CID: 121472277
• Molecular Formula: C25H23ClF3N7O2
• Molecular Weight: 545.95 g/mol
• Exact Mass: 545.16
• IUPAC Name: 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea
• SMILES: CC(O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)Nc3ccc(C(F)(F)F)c(Cl)c3)c2)n1
• InChI: InChI=1S/C25H23ClF3N7O2/c1-15(37)14-32-23-31-8-7-21(35-23)36-10-9-30-22(36)12-16-3-2-4-17(11-16)33-24(38)34-18-5-6-19(20(26)13-18)25(27,28)29/h2-11,13,15,37H,12,14H2,1H3,(H,31,32,35)(H2,33,34,38)
• InChIKey: BZLWSSJBGYEHFO-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 116.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.95
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea?

The IUPAC name of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea (CID 121472277) is 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea.

What is the SMILES notation for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea?

The canonical SMILES for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea is CC(O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)Nc3ccc(C(F)(F)F)c(Cl)c3)c2)n1.

What is the InChIKey of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea?

The InChIKey is BZLWSSJBGYEHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N7O2/c1-15(37)14-32-23-31-8-7-21(35-23)36-10-9-30-22(36)12-16-3-2-4-17(11-16)33-24(38)34-18-5-6-19(20(26)13-18)25(27,28)29/h2-11,13,15,37H,12,14H2,1H3,(H,31,32,35)(H2,33,34,38).

What are the key properties of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea?

1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea has a molecular weight of 545.95 g/mol, XLogP of 5.36, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea is sourced from PubChem (CID 121472277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).