1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[3-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]urea

C31H33FN4O2 — CID 68530403

About 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[3-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]urea

1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[3-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]urea (PubChem CID 68530403) has the molecular formula C31H33FN4O2 and a molecular weight of 512.63 g/mol. Its IUPAC name is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[3-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]urea.

Molecular Properties

• Compound Name: 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[3-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]urea
• PubChem CID: 68530403
• Molecular Formula: C31H33FN4O2
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.26
• IUPAC Name: 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[3-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]urea
• SMILES: CN(C)Cc1cccc(-c2ccc(NC(=O)Nc3cccnc3Oc3ccccc3C(C)(C)C)c(F)c2)c1
• InChI: InChI=1S/C31H33FN4O2/c1-31(2,3)24-12-6-7-14-28(24)38-29-27(13-9-17-33-29)35-30(37)34-26-16-15-23(19-25(26)32)22-11-8-10-21(18-22)20-36(4)5/h6-19H,20H2,1-5H3,(H2,34,35,37)
• InChIKey: CMTGUQQGJIMPNK-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[3-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]urea?

The IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[3-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]urea (CID 68530403) is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[3-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]urea.

What is the SMILES notation for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[3-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]urea?

The canonical SMILES for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[3-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]urea is CN(C)Cc1cccc(-c2ccc(NC(=O)Nc3cccnc3Oc3ccccc3C(C)(C)C)c(F)c2)c1.

What is the InChIKey of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[3-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]urea?

The InChIKey is CMTGUQQGJIMPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O2/c1-31(2,3)24-12-6-7-14-28(24)38-29-27(13-9-17-33-29)35-30(37)34-26-16-15-23(19-25(26)32)22-11-8-10-21(18-22)20-36(4)5/h6-19H,20H2,1-5H3,(H2,34,35,37).

What are the key properties of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[3-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]urea?

1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[3-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]urea has a molecular weight of 512.63 g/mol, XLogP of 7.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[3-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]urea is sourced from PubChem (CID 68530403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).