1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea

C27H30N6O4S — CID 70975031

About 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea

1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea (PubChem CID 70975031) has the molecular formula C27H30N6O4S and a molecular weight of 534.64 g/mol. Its IUPAC name is 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea
• PubChem CID: 70975031
• Molecular Formula: C27H30N6O4S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.20
• IUPAC Name: 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea
• SMILES: CSc1cnc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)cc2)nc1N1CCOCC1
• InChI: InChI=1S/C27H30N6O4S/c1-38-23-18-28-24(31-25(23)32-10-14-36-15-11-32)19-2-6-21(7-3-19)29-27(35)30-22-8-4-20(5-9-22)26(34)33-12-16-37-17-13-33/h2-9,18H,10-17H2,1H3,(H2,29,30,35)
• InChIKey: LDCFOHDUEYUGAY-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea?

The IUPAC name of 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea (CID 70975031) is 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea.

What is the SMILES notation for 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea?

The canonical SMILES for 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea is CSc1cnc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)cc2)nc1N1CCOCC1.

What is the InChIKey of 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea?

The InChIKey is LDCFOHDUEYUGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4S/c1-38-23-18-28-24(31-25(23)32-10-14-36-15-11-32)19-2-6-21(7-3-19)29-27(35)30-22-8-4-20(5-9-22)26(34)33-12-16-37-17-13-33/h2-9,18H,10-17H2,1H3,(H2,29,30,35).

What are the key properties of 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea?

1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea has a molecular weight of 534.64 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea is sourced from PubChem (CID 70975031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).