1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

C22H31N7O5S — CID 59380093

About 1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea (PubChem CID 59380093) has the molecular formula C22H31N7O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is 1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• PubChem CID: 59380093
• Molecular Formula: C22H31N7O5S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.21
• IUPAC Name: 1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• SMILES: CS(O)(O)Cc1cc(N2CCOCC2)nc(-c2ccc(NC(=O)NCCN3CCNC3=O)cc2)n1
• InChI: InChI=1S/C22H31N7O5S/c1-35(32,33)15-18-14-19(28-10-12-34-13-11-28)27-20(25-18)16-2-4-17(5-3-16)26-21(30)23-6-8-29-9-7-24-22(29)31/h2-5,14,32-33H,6-13,15H2,1H3,(H,24,31)(H2,23,26,30)
• InChIKey: QSWMTFWLGHOMGJ-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 152.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea?

The IUPAC name of 1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea (CID 59380093) is 1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea.

What is the SMILES notation for 1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea?

The canonical SMILES for 1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea is CS(O)(O)Cc1cc(N2CCOCC2)nc(-c2ccc(NC(=O)NCCN3CCNC3=O)cc2)n1.

What is the InChIKey of 1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea?

The InChIKey is QSWMTFWLGHOMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O5S/c1-35(32,33)15-18-14-19(28-10-12-34-13-11-28)27-20(25-18)16-2-4-17(5-3-16)26-21(30)23-6-8-29-9-7-24-22(29)31/h2-5,14,32-33H,6-13,15H2,1H3,(H,24,31)(H2,23,26,30).

What are the key properties of 1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea?

1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea has a molecular weight of 505.60 g/mol, XLogP of 2.01, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea is sourced from PubChem (CID 59380093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).