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

C25H21F3N6OS — CID 58587992

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

1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 58587992) has the molecular formula C25H21F3N6OS and a molecular weight of 510.55 g/mol. Its IUPAC name is 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

• Compound Name: 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea
• PubChem CID: 58587992
• Molecular Formula: C25H21F3N6OS
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.14
• IUPAC Name: 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea
• SMILES: CNc1nccc(-c2cccnc2Oc2ccc(NC(=S)Nc3cccc(C(F)(F)F)c3)cc2C)n1
• InChI: InChI=1S/C25H21F3N6OS/c1-15-13-18(33-24(36)32-17-6-3-5-16(14-17)25(26,27)28)8-9-21(15)35-22-19(7-4-11-30-22)20-10-12-31-23(29-2)34-20/h3-14H,1-2H3,(H,29,31,34)(H2,32,33,36)
• InChIKey: YXONJQOXRWMECP-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 83.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 58587992) is 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

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

The canonical SMILES for 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea is CNc1nccc(-c2cccnc2Oc2ccc(NC(=S)Nc3cccc(C(F)(F)F)c3)cc2C)n1.

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

The InChIKey is YXONJQOXRWMECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6OS/c1-15-13-18(33-24(36)32-17-6-3-5-16(14-17)25(26,27)28)8-9-21(15)35-22-19(7-4-11-30-22)20-10-12-31-23(29-2)34-20/h3-14H,1-2H3,(H,29,31,34)(H2,32,33,36).

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

1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 510.55 g/mol, XLogP of 6.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 58587992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).