3-(2,4-difluorophenyl)-1-(2-methoxyethyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea

C28H28F2N4O4 — CID 42718720

About 3-(2,4-difluorophenyl)-1-(2-methoxyethyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea

3-(2,4-difluorophenyl)-1-(2-methoxyethyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea (PubChem CID 42718720) has the molecular formula C28H28F2N4O4 and a molecular weight of 522.55 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-(2-methoxyethyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea.

Molecular Properties

• Compound Name: 3-(2,4-difluorophenyl)-1-(2-methoxyethyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea
• PubChem CID: 42718720
• Molecular Formula: C28H28F2N4O4
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.21
• IUPAC Name: 3-(2,4-difluorophenyl)-1-(2-methoxyethyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea
• SMILES: CCC(c1nc2ccccc2c(=O)n1-c1ccc(OC)cc1)N(CCOC)C(=O)Nc1ccc(F)cc1F
• InChI: InChI=1S/C28H28F2N4O4/c1-4-25(33(15-16-37-2)28(36)32-24-14-9-18(29)17-22(24)30)26-31-23-8-6-5-7-21(23)27(35)34(26)19-10-12-20(38-3)13-11-19/h5-14,17,25H,4,15-16H2,1-3H3,(H,32,36)
• InChIKey: QJHQVVGEVDMNRB-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(2,4-difluorophenyl)-1-(2-methoxyethyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea (CID 42718720) is 3-(2,4-difluorophenyl)-1-(2-methoxyethyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea.

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

The canonical SMILES for 3-(2,4-difluorophenyl)-1-(2-methoxyethyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea is CCC(c1nc2ccccc2c(=O)n1-c1ccc(OC)cc1)N(CCOC)C(=O)Nc1ccc(F)cc1F.

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

The InChIKey is QJHQVVGEVDMNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O4/c1-4-25(33(15-16-37-2)28(36)32-24-14-9-18(29)17-22(24)30)26-31-23-8-6-5-7-21(23)27(35)34(26)19-10-12-20(38-3)13-11-19/h5-14,17,25H,4,15-16H2,1-3H3,(H,32,36).

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

3-(2,4-difluorophenyl)-1-(2-methoxyethyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea has a molecular weight of 522.55 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-difluorophenyl)-1-(2-methoxyethyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea is sourced from PubChem (CID 42718720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).