1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea

C26H26ClFN6O4S — CID 89154425

About 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea

1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea (PubChem CID 89154425) has the molecular formula C26H26ClFN6O4S and a molecular weight of 573.05 g/mol. Its IUPAC name is 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea
• PubChem CID: 89154425
• Molecular Formula: C26H26ClFN6O4S
• Molecular Weight: 573.05 g/mol
• Exact Mass: 572.14
• IUPAC Name: 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea
• SMILES: CSc1c(Cl)nc(-c2ccc(NC(=O)Nc3ccc(N4CCOCC4=O)cc3)cc2F)nc1N1CCOCC1
• InChI: InChI=1S/C26H26ClFN6O4S/c1-39-22-23(27)31-24(32-25(22)33-8-11-37-12-9-33)19-7-4-17(14-20(19)28)30-26(36)29-16-2-5-18(6-3-16)34-10-13-38-15-21(34)35/h2-7,14H,8-13,15H2,1H3,(H2,29,30,36)
• InChIKey: BBYQZPQLYYXTDH-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.05
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea?

The IUPAC name of 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea (CID 89154425) is 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea.

What is the SMILES notation for 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea?

The canonical SMILES for 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea is CSc1c(Cl)nc(-c2ccc(NC(=O)Nc3ccc(N4CCOCC4=O)cc3)cc2F)nc1N1CCOCC1.

What is the InChIKey of 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea?

The InChIKey is BBYQZPQLYYXTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN6O4S/c1-39-22-23(27)31-24(32-25(22)33-8-11-37-12-9-33)19-7-4-17(14-20(19)28)30-26(36)29-16-2-5-18(6-3-16)34-10-13-38-15-21(34)35/h2-7,14H,8-13,15H2,1H3,(H2,29,30,36).

What are the key properties of 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea?

1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea has a molecular weight of 573.05 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea is sourced from PubChem (CID 89154425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).