1-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[4-(6-phenyl-3-pyridinyl)pyrimidin-2-yl]urea

C27H23F3N6O2 — CID 46224471

About 1-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[4-(6-phenyl-3-pyridinyl)pyrimidin-2-yl]urea

1-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[4-(6-phenyl-3-pyridinyl)pyrimidin-2-yl]urea (PubChem CID 46224471) has the molecular formula C27H23F3N6O2 and a molecular weight of 520.52 g/mol. Its IUPAC name is 1-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[4-(6-phenyl-3-pyridinyl)pyrimidin-2-yl]urea.

Molecular Properties

• Compound Name: 1-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[4-(6-phenyl-3-pyridinyl)pyrimidin-2-yl]urea
• PubChem CID: 46224471
• Molecular Formula: C27H23F3N6O2
• Molecular Weight: 520.52 g/mol
• Exact Mass: 520.18
• IUPAC Name: 1-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[4-(6-phenyl-3-pyridinyl)pyrimidin-2-yl]urea
• SMILES: O=C(Nc1cc(N2CCOCC2)cc(C(F)(F)F)c1)Nc1nccc(-c2ccc(-c3ccccc3)nc2)n1
• InChI: InChI=1S/C27H23F3N6O2/c28-27(29,30)20-14-21(16-22(15-20)36-10-12-38-13-11-36)33-26(37)35-25-31-9-8-24(34-25)19-6-7-23(32-17-19)18-4-2-1-3-5-18/h1-9,14-17H,10-13H2,(H2,31,33,34,35,37)
• InChIKey: IQPGAHVFCFLLEY-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.52
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[4-(6-phenyl-3-pyridinyl)pyrimidin-2-yl]urea?

The IUPAC name of 1-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[4-(6-phenyl-3-pyridinyl)pyrimidin-2-yl]urea (CID 46224471) is 1-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[4-(6-phenyl-3-pyridinyl)pyrimidin-2-yl]urea.

What is the SMILES notation for 1-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[4-(6-phenyl-3-pyridinyl)pyrimidin-2-yl]urea?

The canonical SMILES for 1-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[4-(6-phenyl-3-pyridinyl)pyrimidin-2-yl]urea is O=C(Nc1cc(N2CCOCC2)cc(C(F)(F)F)c1)Nc1nccc(-c2ccc(-c3ccccc3)nc2)n1.

What is the InChIKey of 1-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[4-(6-phenyl-3-pyridinyl)pyrimidin-2-yl]urea?

The InChIKey is IQPGAHVFCFLLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O2/c28-27(29,30)20-14-21(16-22(15-20)36-10-12-38-13-11-36)33-26(37)35-25-31-9-8-24(34-25)19-6-7-23(32-17-19)18-4-2-1-3-5-18/h1-9,14-17H,10-13H2,(H2,31,33,34,35,37).

What are the key properties of 1-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[4-(6-phenyl-3-pyridinyl)pyrimidin-2-yl]urea?

1-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[4-(6-phenyl-3-pyridinyl)pyrimidin-2-yl]urea has a molecular weight of 520.52 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[4-(6-phenyl-3-pyridinyl)pyrimidin-2-yl]urea is sourced from PubChem (CID 46224471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).