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

C26H27ClN6O4 — CID 89181843

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

1-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea (PubChem CID 89181843) has the molecular formula C26H27ClN6O4 and a molecular weight of 522.99 g/mol. Its IUPAC name is 1-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea
• PubChem CID: 89181843
• Molecular Formula: C26H27ClN6O4
• Molecular Weight: 522.99 g/mol
• Exact Mass: 522.18
• IUPAC Name: 1-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea
• SMILES: Cc1c(Cl)nc(-c2ccc(NC(=O)Nc3ccc(N4CCOCC4=O)cc3)cc2)nc1N1CCOCC1
• InChI: InChI=1S/C26H27ClN6O4/c1-17-23(27)30-24(31-25(17)32-10-13-36-14-11-32)18-2-4-19(5-3-18)28-26(35)29-20-6-8-21(9-7-20)33-12-15-37-16-22(33)34/h2-9H,10-16H2,1H3,(H2,28,29,35)
• InChIKey: DQTYQZYDCICTHG-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.99
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea (CID 89181843) is 1-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea.

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

The canonical SMILES for 1-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea is Cc1c(Cl)nc(-c2ccc(NC(=O)Nc3ccc(N4CCOCC4=O)cc3)cc2)nc1N1CCOCC1.

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

The InChIKey is DQTYQZYDCICTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O4/c1-17-23(27)30-24(31-25(17)32-10-13-36-14-11-32)18-2-4-19(5-3-18)28-26(35)29-20-6-8-21(9-7-20)33-12-15-37-16-22(33)34/h2-9H,10-16H2,1H3,(H2,28,29,35).

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

1-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea has a molecular weight of 522.99 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea is sourced from PubChem (CID 89181843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).