1-[4-[(dimethylamino)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[5-[(2-ethoxy-4-methoxyphenyl)methoxy]-3-pyridinyl]pyrimidin-5-yl]urea

C30H30F4N6O4 — CID 142798382

About 1-[4-[(dimethylamino)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[5-[(2-ethoxy-4-methoxyphenyl)methoxy]-3-pyridinyl]pyrimidin-5-yl]urea

1-[4-[(dimethylamino)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[5-[(2-ethoxy-4-methoxyphenyl)methoxy]-3-pyridinyl]pyrimidin-5-yl]urea (PubChem CID 142798382) has the molecular formula C30H30F4N6O4 and a molecular weight of 614.60 g/mol. Its IUPAC name is 1-[4-[(dimethylamino)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[5-[(2-ethoxy-4-methoxyphenyl)methoxy]-3-pyridinyl]pyrimidin-5-yl]urea.

Molecular Properties

• Compound Name: 1-[4-[(dimethylamino)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[5-[(2-ethoxy-4-methoxyphenyl)methoxy]-3-pyridinyl]pyrimidin-5-yl]urea
• PubChem CID: 142798382
• Molecular Formula: C30H30F4N6O4
• Molecular Weight: 614.60 g/mol
• Exact Mass: 614.23
• IUPAC Name: 1-[4-[(dimethylamino)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[5-[(2-ethoxy-4-methoxyphenyl)methoxy]-3-pyridinyl]pyrimidin-5-yl]urea
• SMILES: CCOc1cc(OC)ccc1COc1cncc(-c2ncc(NC(=O)Nc3cc(C(F)(F)F)c(CN(C)C)cc3F)cn2)c1
• InChI: InChI=1S/C30H30F4N6O4/c1-5-43-27-10-22(42-4)7-6-18(27)17-44-23-8-19(12-35-15-23)28-36-13-21(14-37-28)38-29(41)39-26-11-24(30(32,33)34)20(9-25(26)31)16-40(2)3/h6-15H,5,16-17H2,1-4H3,(H2,38,39,41)
• InChIKey: FRGQBVCPQAQYDE-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 110.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.60
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(dimethylamino)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[5-[(2-ethoxy-4-methoxyphenyl)methoxy]-3-pyridinyl]pyrimidin-5-yl]urea?

The IUPAC name of 1-[4-[(dimethylamino)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[5-[(2-ethoxy-4-methoxyphenyl)methoxy]-3-pyridinyl]pyrimidin-5-yl]urea (CID 142798382) is 1-[4-[(dimethylamino)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[5-[(2-ethoxy-4-methoxyphenyl)methoxy]-3-pyridinyl]pyrimidin-5-yl]urea.

What is the SMILES notation for 1-[4-[(dimethylamino)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[5-[(2-ethoxy-4-methoxyphenyl)methoxy]-3-pyridinyl]pyrimidin-5-yl]urea?

The canonical SMILES for 1-[4-[(dimethylamino)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[5-[(2-ethoxy-4-methoxyphenyl)methoxy]-3-pyridinyl]pyrimidin-5-yl]urea is CCOc1cc(OC)ccc1COc1cncc(-c2ncc(NC(=O)Nc3cc(C(F)(F)F)c(CN(C)C)cc3F)cn2)c1.

What is the InChIKey of 1-[4-[(dimethylamino)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[5-[(2-ethoxy-4-methoxyphenyl)methoxy]-3-pyridinyl]pyrimidin-5-yl]urea?

The InChIKey is FRGQBVCPQAQYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4N6O4/c1-5-43-27-10-22(42-4)7-6-18(27)17-44-23-8-19(12-35-15-23)28-36-13-21(14-37-28)38-29(41)39-26-11-24(30(32,33)34)20(9-25(26)31)16-40(2)3/h6-15H,5,16-17H2,1-4H3,(H2,38,39,41).

What are the key properties of 1-[4-[(dimethylamino)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[5-[(2-ethoxy-4-methoxyphenyl)methoxy]-3-pyridinyl]pyrimidin-5-yl]urea?

1-[4-[(dimethylamino)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[5-[(2-ethoxy-4-methoxyphenyl)methoxy]-3-pyridinyl]pyrimidin-5-yl]urea has a molecular weight of 614.60 g/mol, XLogP of 6.39, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(dimethylamino)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[5-[(2-ethoxy-4-methoxyphenyl)methoxy]-3-pyridinyl]pyrimidin-5-yl]urea is sourced from PubChem (CID 142798382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).