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

C25H25ClF3N5O2S — CID 146478875

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)-2H-pyrimidin-4-one

3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)-2H-pyrimidin-4-one (PubChem CID 146478875) has the molecular formula C25H25ClF3N5O2S and a molecular weight of 552.02 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)-2H-pyrimidin-4-one.

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)-2H-pyrimidin-4-one
• PubChem CID: 146478875
• Molecular Formula: C25H25ClF3N5O2S
• Molecular Weight: 552.02 g/mol
• Exact Mass: 551.14
• 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)-2H-pyrimidin-4-one
• SMILES: Cc1cc(Cl)cc(-c2ncnc3cc(CN4CN(CC(F)(F)F)C=CC4=O)sc23)c1CC1CNCCO1
• InChI: InChI=1S/C25H25ClF3N5O2S/c1-15-6-16(26)7-20(19(15)8-17-10-30-3-5-36-17)23-24-21(31-13-32-23)9-18(37-24)11-34-14-33(4-2-22(34)35)12-25(27,28)29/h2,4,6-7,9,13,17,30H,3,5,8,10-12,14H2,1H3
• InChIKey: BGMVHEVEFXQMGM-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.02
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-2H-pyrimidin-4-one?

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)-2H-pyrimidin-4-one (CID 146478875) 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)-2H-pyrimidin-4-one.

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)-2H-pyrimidin-4-one?

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)-2H-pyrimidin-4-one is Cc1cc(Cl)cc(-c2ncnc3cc(CN4CN(CC(F)(F)F)C=CC4=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)-2H-pyrimidin-4-one?

The InChIKey is BGMVHEVEFXQMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N5O2S/c1-15-6-16(26)7-20(19(15)8-17-10-30-3-5-36-17)23-24-21(31-13-32-23)9-18(37-24)11-34-14-33(4-2-22(34)35)12-25(27,28)29/h2,4,6-7,9,13,17,30H,3,5,8,10-12,14H2,1H3.

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)-2H-pyrimidin-4-one?

3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)-2H-pyrimidin-4-one has a molecular weight of 552.02 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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)-2H-pyrimidin-4-one is sourced from PubChem (CID 146478875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).