3-tert-butyl-1-[2-(dimethylamino)ethyl]-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]urea

C25H32FN5O2 — CID 42716424

About 3-tert-butyl-1-[2-(dimethylamino)ethyl]-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]urea

3-tert-butyl-1-[2-(dimethylamino)ethyl]-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]urea (PubChem CID 42716424) has the molecular formula C25H32FN5O2 and a molecular weight of 453.56 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-(dimethylamino)ethyl]-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]urea.

Molecular Properties

• Compound Name: 3-tert-butyl-1-[2-(dimethylamino)ethyl]-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]urea
• PubChem CID: 42716424
• Molecular Formula: C25H32FN5O2
• Molecular Weight: 453.56 g/mol
• Exact Mass: 453.25
• IUPAC Name: 3-tert-butyl-1-[2-(dimethylamino)ethyl]-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]urea
• SMILES: CC(c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(CCN(C)C)C(=O)NC(C)(C)C
• InChI: InChI=1S/C25H32FN5O2/c1-17(30(16-15-29(5)6)24(33)28-25(2,3)4)22-27-21-10-8-7-9-20(21)23(32)31(22)19-13-11-18(26)12-14-19/h7-14,17H,15-16H2,1-6H3,(H,28,33)
• InChIKey: TYQHZQPPRSCADX-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.56
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[2-(dimethylamino)ethyl]-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]urea?

The IUPAC name of 3-tert-butyl-1-[2-(dimethylamino)ethyl]-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]urea (CID 42716424) is 3-tert-butyl-1-[2-(dimethylamino)ethyl]-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]urea.

What is the SMILES notation for 3-tert-butyl-1-[2-(dimethylamino)ethyl]-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]urea?

The canonical SMILES for 3-tert-butyl-1-[2-(dimethylamino)ethyl]-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]urea is CC(c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(CCN(C)C)C(=O)NC(C)(C)C.

What is the InChIKey of 3-tert-butyl-1-[2-(dimethylamino)ethyl]-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]urea?

The InChIKey is TYQHZQPPRSCADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O2/c1-17(30(16-15-29(5)6)24(33)28-25(2,3)4)22-27-21-10-8-7-9-20(21)23(32)31(22)19-13-11-18(26)12-14-19/h7-14,17H,15-16H2,1-6H3,(H,28,33).

What are the key properties of 3-tert-butyl-1-[2-(dimethylamino)ethyl]-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]urea?

3-tert-butyl-1-[2-(dimethylamino)ethyl]-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]urea has a molecular weight of 453.56 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-[2-(dimethylamino)ethyl]-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]urea is sourced from PubChem (CID 42716424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).