4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-5-(phenoxymethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C25H23F3N4O3S — CID 66780191

IUPAC4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-5-(phenoxymethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1c(Cn2c(COc3ccccc3)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIInChI=1S/C25H23F3N4O3S/c1-16-17(6-5-9-19(16)25(26,27)28)14-32-20(15-35-18-7-3-2-4-8-18)29-23(33)21-22(32)30-24(36-21)31-10-12-34-13-11-31/h2-9H,10-15H2,1H3
InChIKeyOJNSDKHTKOLMRV-UHFFFAOYSA-N
MW516.55 g/mol
LogP4.64
Rot. Bonds6

About 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-5-(phenoxymethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one

4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-5-(phenoxymethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 66780191) has the molecular formula C25H23F3N4O3S and a molecular weight of 516.55 g/mol. Its IUPAC name is 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-5-(phenoxymethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-5-(phenoxymethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID66780191
Molecular FormulaC25H23F3N4O3S
Molecular Weight516.55 g/mol
Exact Mass516.14
IUPAC Name4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-5-(phenoxymethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1c(Cn2c(COc3ccccc3)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIInChI=1S/C25H23F3N4O3S/c1-16-17(6-5-9-19(16)25(26,27)28)14-32-20(15-35-18-7-3-2-4-8-18)29-23(33)21-22(32)30-24(36-21)31-10-12-34-13-11-31/h2-9H,10-15H2,1H3
InChIKeyOJNSDKHTKOLMRV-UHFFFAOYSA-N
XLogP4.64
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-5-(phenoxymethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-5-(phenoxymethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 66780191) is 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-5-(phenoxymethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-5-(phenoxymethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-5-(phenoxymethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Cc1c(Cn2c(COc3ccccc3)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F.
What is the InChIKey of 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-5-(phenoxymethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is OJNSDKHTKOLMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O3S/c1-16-17(6-5-9-19(16)25(26,27)28)14-32-20(15-35-18-7-3-2-4-8-18)29-23(33)21-22(32)30-24(36-21)31-10-12-34-13-11-31/h2-9H,10-15H2,1H3.
What are the key properties of 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-5-(phenoxymethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-5-(phenoxymethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 516.55 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-5-(phenoxymethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 66780191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).