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

C20H27ClN6O2 — CID 74924558

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

1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-[(4-chlorophenyl)methyl]urea (PubChem CID 74924558) has the molecular formula C20H27ClN6O2 and a molecular weight of 418.93 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-chlorophenyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-[(4-chlorophenyl)methyl]urea
• PubChem CID: 74924558
• Molecular Formula: C20H27ClN6O2
• Molecular Weight: 418.93 g/mol
• Exact Mass: 418.19
• IUPAC Name: 1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-[(4-chlorophenyl)methyl]urea
• SMILES: CC1CC(=O)NC(n2nc(C(C)(C)C)cc2NC(=O)NCc2ccc(Cl)cc2)N1
• InChI: InChI=1S/C20H27ClN6O2/c1-12-9-17(28)25-18(23-12)27-16(10-15(26-27)20(2,3)4)24-19(29)22-11-13-5-7-14(21)8-6-13/h5-8,10,12,18,23H,9,11H2,1-4H3,(H,25,28)(H2,22,24,29)
• InChIKey: CWYMOPDUWSJBDJ-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 100.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.93
LogP ≤ 5	3.11
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-chlorophenyl)methyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-[(4-chlorophenyl)methyl]urea (CID 74924558) is 1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-[(4-chlorophenyl)methyl]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-chlorophenyl)methyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-[(4-chlorophenyl)methyl]urea is CC1CC(=O)NC(n2nc(C(C)(C)C)cc2NC(=O)NCc2ccc(Cl)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-chlorophenyl)methyl]urea?

The InChIKey is CWYMOPDUWSJBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN6O2/c1-12-9-17(28)25-18(23-12)27-16(10-15(26-27)20(2,3)4)24-19(29)22-11-13-5-7-14(21)8-6-13/h5-8,10,12,18,23H,9,11H2,1-4H3,(H,25,28)(H2,22,24,29).

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-chlorophenyl)methyl]urea?

1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-[(4-chlorophenyl)methyl]urea has a molecular weight of 418.93 g/mol, XLogP of 3.11, 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-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-[(4-chlorophenyl)methyl]urea is sourced from PubChem (CID 74924558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).