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

C22H32N6O3 — CID 74924870

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

1-[3-tert-butyl-1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(3-methoxyphenyl)urea (PubChem CID 74924870) has the molecular formula C22H32N6O3 and a molecular weight of 428.54 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-(3-methoxyphenyl)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-(3-methoxyphenyl)urea
• PubChem CID: 74924870
• Molecular Formula: C22H32N6O3
• Molecular Weight: 428.54 g/mol
• Exact Mass: 428.25
• IUPAC Name: 1-[3-tert-butyl-1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(3-methoxyphenyl)urea
• SMILES: CCC1C(=O)NC(n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(OC)c2)NC1C
• InChI: InChI=1S/C22H32N6O3/c1-7-16-13(2)23-20(26-19(16)29)28-18(12-17(27-28)22(3,4)5)25-21(30)24-14-9-8-10-15(11-14)31-6/h8-13,16,20,23H,7H2,1-6H3,(H,26,29)(H2,24,25,30)
• InChIKey: JYZOBTHFLTWZBM-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 109.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.54
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-(3-methoxyphenyl)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-(3-methoxyphenyl)urea (CID 74924870) is 1-[3-tert-butyl-1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(3-methoxyphenyl)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-(3-methoxyphenyl)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-(3-methoxyphenyl)urea is CCC1C(=O)NC(n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(OC)c2)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-(3-methoxyphenyl)urea?

The InChIKey is JYZOBTHFLTWZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O3/c1-7-16-13(2)23-20(26-19(16)29)28-18(12-17(27-28)22(3,4)5)25-21(30)24-14-9-8-10-15(11-14)31-6/h8-13,16,20,23H,7H2,1-6H3,(H,26,29)(H2,24,25,30).

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-(3-methoxyphenyl)urea?

1-[3-tert-butyl-1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(3-methoxyphenyl)urea has a molecular weight of 428.54 g/mol, XLogP of 3.42, 5 rotatable bonds, 4 hydrogen bond donors, and 6 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-(3-methoxyphenyl)urea is sourced from PubChem (CID 74924870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).