1-[2-[[5-chloro-4-[5-[(4-fluorophenyl)methyl]-4-(2-morpholin-4-ylethyl)thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione

C28H32ClFN6O3S — CID 11519918

About 1-[2-[[5-chloro-4-[5-[(4-fluorophenyl)methyl]-4-(2-morpholin-4-ylethyl)thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione

1-[2-[[5-chloro-4-[5-[(4-fluorophenyl)methyl]-4-(2-morpholin-4-ylethyl)thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 11519918) has the molecular formula C28H32ClFN6O3S and a molecular weight of 587.12 g/mol. Its IUPAC name is 1-[2-[[5-chloro-4-[5-[(4-fluorophenyl)methyl]-4-(2-morpholin-4-ylethyl)thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-[[5-chloro-4-[5-[(4-fluorophenyl)methyl]-4-(2-morpholin-4-ylethyl)thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
• PubChem CID: 11519918
• Molecular Formula: C28H32ClFN6O3S
• Molecular Weight: 587.12 g/mol
• Exact Mass: 586.19
• IUPAC Name: 1-[2-[[5-chloro-4-[5-[(4-fluorophenyl)methyl]-4-(2-morpholin-4-ylethyl)thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
• SMILES: CC1(C)C(=O)NC(=O)N1CCNc1ncc(Cl)c(-c2cc(CCN3CCOCC3)c(Cc3ccc(F)cc3)s2)n1
• InChI: InChI=1S/C28H32ClFN6O3S/c1-28(2)25(37)34-27(38)36(28)10-8-31-26-32-17-21(29)24(33-26)23-16-19(7-9-35-11-13-39-14-12-35)22(40-23)15-18-3-5-20(30)6-4-18/h3-6,16-17H,7-15H2,1-2H3,(H,31,32,33)(H,34,37,38)
• InChIKey: AFIHLSIMXVGGEG-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.12
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-chloro-4-[5-[(4-fluorophenyl)methyl]-4-(2-morpholin-4-ylethyl)thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione?

The IUPAC name of 1-[2-[[5-chloro-4-[5-[(4-fluorophenyl)methyl]-4-(2-morpholin-4-ylethyl)thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione (CID 11519918) is 1-[2-[[5-chloro-4-[5-[(4-fluorophenyl)methyl]-4-(2-morpholin-4-ylethyl)thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione.

What is the SMILES notation for 1-[2-[[5-chloro-4-[5-[(4-fluorophenyl)methyl]-4-(2-morpholin-4-ylethyl)thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione?

The canonical SMILES for 1-[2-[[5-chloro-4-[5-[(4-fluorophenyl)methyl]-4-(2-morpholin-4-ylethyl)thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione is CC1(C)C(=O)NC(=O)N1CCNc1ncc(Cl)c(-c2cc(CCN3CCOCC3)c(Cc3ccc(F)cc3)s2)n1.

What is the InChIKey of 1-[2-[[5-chloro-4-[5-[(4-fluorophenyl)methyl]-4-(2-morpholin-4-ylethyl)thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione?

The InChIKey is AFIHLSIMXVGGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN6O3S/c1-28(2)25(37)34-27(38)36(28)10-8-31-26-32-17-21(29)24(33-26)23-16-19(7-9-35-11-13-39-14-12-35)22(40-23)15-18-3-5-20(30)6-4-18/h3-6,16-17H,7-15H2,1-2H3,(H,31,32,33)(H,34,37,38).

What are the key properties of 1-[2-[[5-chloro-4-[5-[(4-fluorophenyl)methyl]-4-(2-morpholin-4-ylethyl)thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione?

1-[2-[[5-chloro-4-[5-[(4-fluorophenyl)methyl]-4-(2-morpholin-4-ylethyl)thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 587.12 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[5-chloro-4-[5-[(4-fluorophenyl)methyl]-4-(2-morpholin-4-ylethyl)thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 11519918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).