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

C27H26F2N4O3 — CID 42713196

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

1-benzyl-3-(2,4-difluorophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]urea (PubChem CID 42713196) has the molecular formula C27H26F2N4O3 and a molecular weight of 492.53 g/mol. Its IUPAC name is 1-benzyl-3-(2,4-difluorophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-(2,4-difluorophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]urea
• PubChem CID: 42713196
• Molecular Formula: C27H26F2N4O3
• Molecular Weight: 492.53 g/mol
• Exact Mass: 492.20
• IUPAC Name: 1-benzyl-3-(2,4-difluorophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]urea
• SMILES: COCCn1c(C(C)N(Cc2ccccc2)C(=O)Nc2ccc(F)cc2F)nc2ccccc2c1=O
• InChI: InChI=1S/C27H26F2N4O3/c1-18(25-30-23-11-7-6-10-21(23)26(34)32(25)14-15-36-2)33(17-19-8-4-3-5-9-19)27(35)31-24-13-12-20(28)16-22(24)29/h3-13,16,18H,14-15,17H2,1-2H3,(H,31,35)
• InChIKey: NJWHRMWJZZABCX-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.53
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-3-(2,4-difluorophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]urea (CID 42713196) is 1-benzyl-3-(2,4-difluorophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]urea.

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

The canonical SMILES for 1-benzyl-3-(2,4-difluorophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]urea is COCCn1c(C(C)N(Cc2ccccc2)C(=O)Nc2ccc(F)cc2F)nc2ccccc2c1=O.

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

The InChIKey is NJWHRMWJZZABCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O3/c1-18(25-30-23-11-7-6-10-21(23)26(34)32(25)14-15-36-2)33(17-19-8-4-3-5-9-19)27(35)31-24-13-12-20(28)16-22(24)29/h3-13,16,18H,14-15,17H2,1-2H3,(H,31,35).

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

1-benzyl-3-(2,4-difluorophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]urea has a molecular weight of 492.53 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-(2,4-difluorophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]urea is sourced from PubChem (CID 42713196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).