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

C24H36N6O2 — CID 74924752

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

1-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-tert-butylphenyl)urea (PubChem CID 74924752) has the molecular formula C24H36N6O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-tert-butylphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-tert-butylphenyl)urea
• PubChem CID: 74924752
• Molecular Formula: C24H36N6O2
• Molecular Weight: 440.59 g/mol
• Exact Mass: 440.29
• IUPAC Name: 1-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-tert-butylphenyl)urea
• SMILES: CC1NC(n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(C(C)(C)C)cc2)NC(=O)C1C
• InChI: InChI=1S/C24H36N6O2/c1-14-15(2)25-21(28-20(14)31)30-19(13-18(29-30)24(6,7)8)27-22(32)26-17-11-9-16(10-12-17)23(3,4)5/h9-15,21,25H,1-8H3,(H,28,31)(H2,26,27,32)
• InChIKey: UFZYXFCKPULFDD-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 100.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.59
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-tert-butylphenyl)urea (CID 74924752) is 1-[3-tert-butyl-1-(4,5-dimethyl-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-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-tert-butylphenyl)urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-tert-butylphenyl)urea is CC1NC(n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(C(C)(C)C)cc2)NC(=O)C1C.

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

The InChIKey is UFZYXFCKPULFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O2/c1-14-15(2)25-21(28-20(14)31)30-19(13-18(29-30)24(6,7)8)27-22(32)26-17-11-9-16(10-12-17)23(3,4)5/h9-15,21,25H,1-8H3,(H,28,31)(H2,26,27,32).

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

1-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-tert-butylphenyl)urea has a molecular weight of 440.59 g/mol, XLogP of 4.32, 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-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-tert-butylphenyl)urea is sourced from PubChem (CID 74924752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).