1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxycyclobutyl]-1,3,3-trimethylurea

C20H28N8O3 — CID 118637874

About 1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxycyclobutyl]-1,3,3-trimethylurea

1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxycyclobutyl]-1,3,3-trimethylurea (PubChem CID 118637874) has the molecular formula C20H28N8O3 and a molecular weight of 428.50 g/mol. Its IUPAC name is 1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxycyclobutyl]-1,3,3-trimethylurea.

Molecular Properties

• Compound Name: 1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxycyclobutyl]-1,3,3-trimethylurea
• PubChem CID: 118637874
• Molecular Formula: C20H28N8O3
• Molecular Weight: 428.50 g/mol
• Exact Mass: 428.23
• IUPAC Name: 1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxycyclobutyl]-1,3,3-trimethylurea
• SMILES: CN(C)C(=O)N(C)C1CC(Oc2cc(-c3cnc(N)nc3)nc(N3CCOCC3)n2)C1
• InChI: InChI=1S/C20H28N8O3/c1-26(2)20(29)27(3)14-8-15(9-14)31-17-10-16(13-11-22-18(21)23-12-13)24-19(25-17)28-4-6-30-7-5-28/h10-12,14-15H,4-9H2,1-3H3,(H2,21,22,23)
• InChIKey: PEHYOANJQNIZLQ-UHFFFAOYSA-N
• XLogP: 0.88
• TPSA: 122.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.50
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxycyclobutyl]-1,3,3-trimethylurea?

The IUPAC name of 1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxycyclobutyl]-1,3,3-trimethylurea (CID 118637874) is 1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxycyclobutyl]-1,3,3-trimethylurea.

What is the SMILES notation for 1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxycyclobutyl]-1,3,3-trimethylurea?

The canonical SMILES for 1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxycyclobutyl]-1,3,3-trimethylurea is CN(C)C(=O)N(C)C1CC(Oc2cc(-c3cnc(N)nc3)nc(N3CCOCC3)n2)C1.

What is the InChIKey of 1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxycyclobutyl]-1,3,3-trimethylurea?

The InChIKey is PEHYOANJQNIZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N8O3/c1-26(2)20(29)27(3)14-8-15(9-14)31-17-10-16(13-11-22-18(21)23-12-13)24-19(25-17)28-4-6-30-7-5-28/h10-12,14-15H,4-9H2,1-3H3,(H2,21,22,23).

What are the key properties of 1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxycyclobutyl]-1,3,3-trimethylurea?

1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxycyclobutyl]-1,3,3-trimethylurea has a molecular weight of 428.50 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxycyclobutyl]-1,3,3-trimethylurea is sourced from PubChem (CID 118637874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).