3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

C25H23ClF3N5O3S — CID 146445116

About 3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 146445116) has the molecular formula C25H23ClF3N5O3S and a molecular weight of 566.01 g/mol. Its IUPAC name is 3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
• PubChem CID: 146445116
• Molecular Formula: C25H23ClF3N5O3S
• Molecular Weight: 566.01 g/mol
• Exact Mass: 565.12
• IUPAC Name: 3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
• SMILES: Cc1cc(Cl)cc(-c2ncnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)c1CC1CNCCO1
• InChI: InChI=1S/C25H23ClF3N5O3S/c1-14-6-15(26)7-19(18(14)8-16-10-30-3-5-37-16)22-23-20(31-13-32-22)9-17(38-23)11-34-21(35)2-4-33(24(34)36)12-25(27,28)29/h2,4,6-7,9,13,16,30H,3,5,8,10-12H2,1H3
• InChIKey: TVXKTGYVMUJEEX-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 91.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.01
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?

The IUPAC name of 3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 146445116) is 3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.

What is the SMILES notation for 3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?

The canonical SMILES for 3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is Cc1cc(Cl)cc(-c2ncnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)c1CC1CNCCO1.

What is the InChIKey of 3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?

The InChIKey is TVXKTGYVMUJEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N5O3S/c1-14-6-15(26)7-19(18(14)8-16-10-30-3-5-37-16)22-23-20(31-13-32-22)9-17(38-23)11-34-21(35)2-4-33(24(34)36)12-25(27,28)29/h2,4,6-7,9,13,16,30H,3,5,8,10-12H2,1H3.

What are the key properties of 3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?

3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione has a molecular weight of 566.01 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 146445116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).