1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[6-[(2,4,6-trimethoxyphenyl)methylamino]-2H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea

C30H27F4N5O5 — CID 69209259

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[6-[(2,4,6-trimethoxyphenyl)methylamino]-2H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea

1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[6-[(2,4,6-trimethoxyphenyl)methylamino]-2H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea (PubChem CID 69209259) has the molecular formula C30H27F4N5O5 and a molecular weight of 613.57 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[6-[(2,4,6-trimethoxyphenyl)methylamino]-2H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[6-[(2,4,6-trimethoxyphenyl)methylamino]-2H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea
• PubChem CID: 69209259
• Molecular Formula: C30H27F4N5O5
• Molecular Weight: 613.57 g/mol
• Exact Mass: 613.19
• IUPAC Name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[6-[(2,4,6-trimethoxyphenyl)methylamino]-2H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea
• SMILES: COc1cc(OC)c(CNc2cc3c(o2)=NCN(c2ccc(N(C(N)=O)c4cc(C(F)(F)F)ccc4F)cc2)C=3)c(OC)c1
• InChI: InChI=1S/C30H27F4N5O5/c1-41-21-12-25(42-2)22(26(13-21)43-3)14-36-27-10-17-15-38(16-37-28(17)44-27)19-5-7-20(8-6-19)39(29(35)40)24-11-18(30(32,33)34)4-9-23(24)31/h4-13,15,36H,14,16H2,1-3H3,(H2,35,40)
• InChIKey: HHCJPYUTLIXDJP-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.57
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[6-[(2,4,6-trimethoxyphenyl)methylamino]-2H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea?

The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[6-[(2,4,6-trimethoxyphenyl)methylamino]-2H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea (CID 69209259) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[6-[(2,4,6-trimethoxyphenyl)methylamino]-2H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea.

What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[6-[(2,4,6-trimethoxyphenyl)methylamino]-2H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea?

The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[6-[(2,4,6-trimethoxyphenyl)methylamino]-2H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea is COc1cc(OC)c(CNc2cc3c(o2)=NCN(c2ccc(N(C(N)=O)c4cc(C(F)(F)F)ccc4F)cc2)C=3)c(OC)c1.

What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[6-[(2,4,6-trimethoxyphenyl)methylamino]-2H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea?

The InChIKey is HHCJPYUTLIXDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F4N5O5/c1-41-21-12-25(42-2)22(26(13-21)43-3)14-36-27-10-17-15-38(16-37-28(17)44-27)19-5-7-20(8-6-19)39(29(35)40)24-11-18(30(32,33)34)4-9-23(24)31/h4-13,15,36H,14,16H2,1-3H3,(H2,35,40).

What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[6-[(2,4,6-trimethoxyphenyl)methylamino]-2H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea?

1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[6-[(2,4,6-trimethoxyphenyl)methylamino]-2H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea has a molecular weight of 613.57 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[6-[(2,4,6-trimethoxyphenyl)methylamino]-2H-furo[2,3-d]pyrimidin-3-yl]phenyl]urea is sourced from PubChem (CID 69209259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).