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

C21H23N5O2 — CID 42869050

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

1-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea (PubChem CID 42869050) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 1-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea
• PubChem CID: 42869050
• Molecular Formula: C21H23N5O2
• Molecular Weight: 377.45 g/mol
• Exact Mass: 377.19
• IUPAC Name: 1-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea
• SMILES: CCNC(=O)Nc1ccc(N2CCCN(Cc3ccccc3C#N)C2=O)cc1
• InChI: InChI=1S/C21H23N5O2/c1-2-23-20(27)24-18-8-10-19(11-9-18)26-13-5-12-25(21(26)28)15-17-7-4-3-6-16(17)14-22/h3-4,6-11H,2,5,12-13,15H2,1H3,(H2,23,24,27)
• InChIKey: SUFABCAOWUJULS-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 88.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.45
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea (CID 42869050) is 1-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea.

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

The canonical SMILES for 1-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1ccc(N2CCCN(Cc3ccccc3C#N)C2=O)cc1.

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

The InChIKey is SUFABCAOWUJULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-2-23-20(27)24-18-8-10-19(11-9-18)26-13-5-12-25(21(26)28)15-17-7-4-3-6-16(17)14-22/h3-4,6-11H,2,5,12-13,15H2,1H3,(H2,23,24,27).

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

1-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea has a molecular weight of 377.45 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 42869050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).