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

C29H31F2N5O2 — CID 42721329

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

3-(2,4-difluorophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea (PubChem CID 42721329) has the molecular formula C29H31F2N5O2 and a molecular weight of 519.60 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea.

Molecular Properties

• Compound Name: 3-(2,4-difluorophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea
• PubChem CID: 42721329
• Molecular Formula: C29H31F2N5O2
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.24
• IUPAC Name: 3-(2,4-difluorophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea
• SMILES: CCc1ccccc1-n1c(C(C)N(CCN(C)C)C(=O)Nc2ccc(F)cc2F)nc2ccccc2c1=O
• InChI: InChI=1S/C29H31F2N5O2/c1-5-20-10-6-9-13-26(20)36-27(32-24-12-8-7-11-22(24)28(36)37)19(2)35(17-16-34(3)4)29(38)33-25-15-14-21(30)18-23(25)31/h6-15,18-19H,5,16-17H2,1-4H3,(H,33,38)
• InChIKey: VUCTWZJQMKVBGI-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(2,4-difluorophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea (CID 42721329) is 3-(2,4-difluorophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea.

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

The canonical SMILES for 3-(2,4-difluorophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea is CCc1ccccc1-n1c(C(C)N(CCN(C)C)C(=O)Nc2ccc(F)cc2F)nc2ccccc2c1=O.

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

The InChIKey is VUCTWZJQMKVBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O2/c1-5-20-10-6-9-13-26(20)36-27(32-24-12-8-7-11-22(24)28(36)37)19(2)35(17-16-34(3)4)29(38)33-25-15-14-21(30)18-23(25)31/h6-15,18-19H,5,16-17H2,1-4H3,(H,33,38).

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

3-(2,4-difluorophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea has a molecular weight of 519.60 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-difluorophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea is sourced from PubChem (CID 42721329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).