1-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea

C20H22F2N4O2 — CID 46070725

About 1-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea

1-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea (PubChem CID 46070725) has the molecular formula C20H22F2N4O2 and a molecular weight of 388.42 g/mol. Its IUPAC name is 1-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea
• PubChem CID: 46070725
• Molecular Formula: C20H22F2N4O2
• Molecular Weight: 388.42 g/mol
• Exact Mass: 388.17
• IUPAC Name: 1-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea
• SMILES: CCNC(=O)Nc1ccccc1N1CCCN(Cc2ccc(F)c(F)c2)C1=O
• InChI: InChI=1S/C20H22F2N4O2/c1-2-23-19(27)24-17-6-3-4-7-18(17)26-11-5-10-25(20(26)28)13-14-8-9-15(21)16(22)12-14/h3-4,6-9,12H,2,5,10-11,13H2,1H3,(H2,23,24,27)
• InChIKey: VOFDZURSFRZTOA-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.42
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea?

The IUPAC name of 1-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea (CID 46070725) is 1-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea.

What is the SMILES notation for 1-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea?

The canonical SMILES for 1-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1ccccc1N1CCCN(Cc2ccc(F)c(F)c2)C1=O.

What is the InChIKey of 1-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea?

The InChIKey is VOFDZURSFRZTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O2/c1-2-23-19(27)24-17-6-3-4-7-18(17)26-11-5-10-25(20(26)28)13-14-8-9-15(21)16(22)12-14/h3-4,6-9,12H,2,5,10-11,13H2,1H3,(H2,23,24,27).

What are the key properties of 1-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea?

1-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea has a molecular weight of 388.42 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 46070725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).