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

C22H32N6O5 — CID 74924563

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

1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 74924563) has the molecular formula C22H32N6O5 and a molecular weight of 460.54 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(3,4,5-trimethoxyphenyl)urea
• PubChem CID: 74924563
• Molecular Formula: C22H32N6O5
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.24
• IUPAC Name: 1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(3,4,5-trimethoxyphenyl)urea
• SMILES: COc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2C2NC(=O)CC(C)N2)cc(OC)c1OC
• InChI: InChI=1S/C22H32N6O5/c1-12-8-18(29)26-20(23-12)28-17(11-16(27-28)22(2,3)4)25-21(30)24-13-9-14(31-5)19(33-7)15(10-13)32-6/h9-12,20,23H,8H2,1-7H3,(H,26,29)(H2,24,25,30)
• InChIKey: AGYNFSJUEREKSW-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 127.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-(3,4,5-trimethoxyphenyl)urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(3,4,5-trimethoxyphenyl)urea (CID 74924563) is 1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(3,4,5-trimethoxyphenyl)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-(3,4,5-trimethoxyphenyl)urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2C2NC(=O)CC(C)N2)cc(OC)c1OC.

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

The InChIKey is AGYNFSJUEREKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O5/c1-12-8-18(29)26-20(23-12)28-17(11-16(27-28)22(2,3)4)25-21(30)24-13-9-14(31-5)19(33-7)15(10-13)32-6/h9-12,20,23H,8H2,1-7H3,(H,26,29)(H2,24,25,30).

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

1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 460.54 g/mol, XLogP of 2.80, 6 rotatable bonds, 4 hydrogen bond donors, and 8 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-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 74924563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).