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

C23H34N6O2 — CID 74924556

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

1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-tert-butylphenyl)urea (PubChem CID 74924556) has the molecular formula C23H34N6O2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-tert-butylphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-tert-butylphenyl)urea
• PubChem CID: 74924556
• Molecular Formula: C23H34N6O2
• Molecular Weight: 426.57 g/mol
• Exact Mass: 426.27
• IUPAC Name: 1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-tert-butylphenyl)urea
• SMILES: CC1CC(=O)NC(n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(C(C)(C)C)cc2)N1
• InChI: InChI=1S/C23H34N6O2/c1-14-12-19(30)27-20(24-14)29-18(13-17(28-29)23(5,6)7)26-21(31)25-16-10-8-15(9-11-16)22(2,3)4/h8-11,13-14,20,24H,12H2,1-7H3,(H,27,30)(H2,25,26,31)
• InChIKey: QLYXEPPPSLHRIC-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 100.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.57
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-tert-butylphenyl)urea (CID 74924556) is 1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-tert-butylphenyl)urea.

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

The canonical SMILES for 1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-tert-butylphenyl)urea is CC1CC(=O)NC(n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(C(C)(C)C)cc2)N1.

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

The InChIKey is QLYXEPPPSLHRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O2/c1-14-12-19(30)27-20(24-14)29-18(13-17(28-29)23(5,6)7)26-21(31)25-16-10-8-15(9-11-16)22(2,3)4/h8-11,13-14,20,24H,12H2,1-7H3,(H,27,30)(H2,25,26,31).

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

1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-tert-butylphenyl)urea has a molecular weight of 426.57 g/mol, XLogP of 4.08, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-tert-butylphenyl)urea is sourced from PubChem (CID 74924556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).