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

C25H38N6O2 — CID 74924849

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

1-[3-tert-butyl-1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-tert-butylphenyl)urea (PubChem CID 74924849) has the molecular formula C25H38N6O2 and a molecular weight of 454.62 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(5-ethyl-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-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-tert-butylphenyl)urea
• PubChem CID: 74924849
• Molecular Formula: C25H38N6O2
• Molecular Weight: 454.62 g/mol
• Exact Mass: 454.31
• IUPAC Name: 1-[3-tert-butyl-1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-tert-butylphenyl)urea
• SMILES: CCC1C(=O)NC(n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(C(C)(C)C)cc2)NC1C
• InChI: InChI=1S/C25H38N6O2/c1-9-18-15(2)26-22(29-21(18)32)31-20(14-19(30-31)25(6,7)8)28-23(33)27-17-12-10-16(11-13-17)24(3,4)5/h10-15,18,22,26H,9H2,1-8H3,(H,29,32)(H2,27,28,33)
• InChIKey: DREQRYQOBXPPHM-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 100.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.62
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(5-ethyl-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-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-tert-butylphenyl)urea (CID 74924849) is 1-[3-tert-butyl-1-(5-ethyl-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-(5-ethyl-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-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-tert-butylphenyl)urea is CCC1C(=O)NC(n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(C(C)(C)C)cc2)NC1C.

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

The InChIKey is DREQRYQOBXPPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O2/c1-9-18-15(2)26-22(29-21(18)32)31-20(14-19(30-31)25(6,7)8)28-23(33)27-17-12-10-16(11-13-17)24(3,4)5/h10-15,18,22,26H,9H2,1-8H3,(H,29,32)(H2,27,28,33).

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

1-[3-tert-butyl-1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-tert-butylphenyl)urea has a molecular weight of 454.62 g/mol, XLogP of 4.71, 4 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-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-tert-butylphenyl)urea is sourced from PubChem (CID 74924849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).