1-benzyl-3-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]urea

C21H30N6O2 — CID 74924750

About 1-benzyl-3-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]urea

1-benzyl-3-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]urea (PubChem CID 74924750) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-benzyl-3-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]urea
• PubChem CID: 74924750
• Molecular Formula: C21H30N6O2
• Molecular Weight: 398.51 g/mol
• Exact Mass: 398.24
• IUPAC Name: 1-benzyl-3-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]urea
• SMILES: CC1NC(n2nc(C(C)(C)C)cc2NC(=O)NCc2ccccc2)NC(=O)C1C
• InChI: InChI=1S/C21H30N6O2/c1-13-14(2)23-19(25-18(13)28)27-17(11-16(26-27)21(3,4)5)24-20(29)22-12-15-9-7-6-8-10-15/h6-11,13-14,19,23H,12H2,1-5H3,(H,25,28)(H2,22,24,29)
• InChIKey: AEAQRUZLZDUBLB-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 100.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.51
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]urea?

The IUPAC name of 1-benzyl-3-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]urea (CID 74924750) is 1-benzyl-3-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]urea.

What is the SMILES notation for 1-benzyl-3-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]urea?

The canonical SMILES for 1-benzyl-3-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]urea is CC1NC(n2nc(C(C)(C)C)cc2NC(=O)NCc2ccccc2)NC(=O)C1C.

What is the InChIKey of 1-benzyl-3-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]urea?

The InChIKey is AEAQRUZLZDUBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-13-14(2)23-19(25-18(13)28)27-17(11-16(26-27)21(3,4)5)24-20(29)22-12-15-9-7-6-8-10-15/h6-11,13-14,19,23H,12H2,1-5H3,(H,25,28)(H2,22,24,29).

What are the key properties of 1-benzyl-3-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]urea?

1-benzyl-3-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]urea has a molecular weight of 398.51 g/mol, XLogP of 2.70, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]urea is sourced from PubChem (CID 74924750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).