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

C24H25ClN8O4S — CID 53328221

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

1-[5-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)pyrimidin-2-yl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea (PubChem CID 53328221) has the molecular formula C24H25ClN8O4S and a molecular weight of 557.04 g/mol. Its IUPAC name is 1-[5-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)pyrimidin-2-yl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)pyrimidin-2-yl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea
• PubChem CID: 53328221
• Molecular Formula: C24H25ClN8O4S
• Molecular Weight: 557.04 g/mol
• Exact Mass: 556.14
• IUPAC Name: 1-[5-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)pyrimidin-2-yl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea
• SMILES: CSc1c(Cl)nc(-c2cnc(NC(=O)Nc3ccc(N4CCOCC4=O)cc3)nc2)nc1N1CCOCC1
• InChI: InChI=1S/C24H25ClN8O4S/c1-38-19-20(25)29-21(30-22(19)32-6-9-36-10-7-32)15-12-26-23(27-13-15)31-24(35)28-16-2-4-17(5-3-16)33-8-11-37-14-18(33)34/h2-5,12-13H,6-11,14H2,1H3,(H2,26,27,28,31,35)
• InChIKey: IZVIBMXLQHMKGO-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 134.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.04
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[5-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)pyrimidin-2-yl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea (CID 53328221) is 1-[5-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)pyrimidin-2-yl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea.

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

The canonical SMILES for 1-[5-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)pyrimidin-2-yl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea is CSc1c(Cl)nc(-c2cnc(NC(=O)Nc3ccc(N4CCOCC4=O)cc3)nc2)nc1N1CCOCC1.

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

The InChIKey is IZVIBMXLQHMKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN8O4S/c1-38-19-20(25)29-21(30-22(19)32-6-9-36-10-7-32)15-12-26-23(27-13-15)31-24(35)28-16-2-4-17(5-3-16)33-8-11-37-14-18(33)34/h2-5,12-13H,6-11,14H2,1H3,(H2,26,27,28,31,35).

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

1-[5-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)pyrimidin-2-yl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea has a molecular weight of 557.04 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)pyrimidin-2-yl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea is sourced from PubChem (CID 53328221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).