3-(2,4-difluorophenyl)-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-(3-methylbutyl)urea

C24H28F2N4O2 — CID 42717811

About 3-(2,4-difluorophenyl)-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-(3-methylbutyl)urea

3-(2,4-difluorophenyl)-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-(3-methylbutyl)urea (PubChem CID 42717811) has the molecular formula C24H28F2N4O2 and a molecular weight of 442.51 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-(3-methylbutyl)urea.

Molecular Properties

• Compound Name: 3-(2,4-difluorophenyl)-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-(3-methylbutyl)urea
• PubChem CID: 42717811
• Molecular Formula: C24H28F2N4O2
• Molecular Weight: 442.51 g/mol
• Exact Mass: 442.22
• IUPAC Name: 3-(2,4-difluorophenyl)-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-(3-methylbutyl)urea
• SMILES: CCn1c(C(C)N(CCC(C)C)C(=O)Nc2ccc(F)cc2F)nc2ccccc2c1=O
• InChI: InChI=1S/C24H28F2N4O2/c1-5-29-22(27-20-9-7-6-8-18(20)23(29)31)16(4)30(13-12-15(2)3)24(32)28-21-11-10-17(25)14-19(21)26/h6-11,14-16H,5,12-13H2,1-4H3,(H,28,32)
• InChIKey: ORVMJFONXGBXET-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.51
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-(3-methylbutyl)urea?

The IUPAC name of 3-(2,4-difluorophenyl)-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-(3-methylbutyl)urea (CID 42717811) is 3-(2,4-difluorophenyl)-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-(3-methylbutyl)urea.

What is the SMILES notation for 3-(2,4-difluorophenyl)-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-(3-methylbutyl)urea?

The canonical SMILES for 3-(2,4-difluorophenyl)-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-(3-methylbutyl)urea is CCn1c(C(C)N(CCC(C)C)C(=O)Nc2ccc(F)cc2F)nc2ccccc2c1=O.

What is the InChIKey of 3-(2,4-difluorophenyl)-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-(3-methylbutyl)urea?

The InChIKey is ORVMJFONXGBXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4O2/c1-5-29-22(27-20-9-7-6-8-18(20)23(29)31)16(4)30(13-12-15(2)3)24(32)28-21-11-10-17(25)14-19(21)26/h6-11,14-16H,5,12-13H2,1-4H3,(H,28,32).

What are the key properties of 3-(2,4-difluorophenyl)-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-(3-methylbutyl)urea?

3-(2,4-difluorophenyl)-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-(3-methylbutyl)urea has a molecular weight of 442.51 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-difluorophenyl)-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-(3-methylbutyl)urea is sourced from PubChem (CID 42717811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).