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

C18H17F3N4O2S — CID 66779905

IUPAC4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1c(Cn2cnc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIInChI=1S/C18H17F3N4O2S/c1-11-12(3-2-4-13(11)18(19,20)21)9-25-10-22-16(26)14-15(25)23-17(28-14)24-5-7-27-8-6-24/h2-4,10H,5-9H2,1H3
InChIKeyIJMCSDQIRYISRQ-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.07
Rot. Bonds3

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

4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 66779905) has the molecular formula C18H17F3N4O2S and a molecular weight of 410.42 g/mol. Its IUPAC name is 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID66779905
Molecular FormulaC18H17F3N4O2S
Molecular Weight410.42 g/mol
Exact Mass410.10
IUPAC Name4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1c(Cn2cnc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIInChI=1S/C18H17F3N4O2S/c1-11-12(3-2-4-13(11)18(19,20)21)9-25-10-22-16(26)14-15(25)23-17(28-14)24-5-7-27-8-6-24/h2-4,10H,5-9H2,1H3
InChIKeyIJMCSDQIRYISRQ-UHFFFAOYSA-N
XLogP3.07
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 66779905) is 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[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-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Cc1c(Cn2cnc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F.
What is the InChIKey of 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is IJMCSDQIRYISRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2S/c1-11-12(3-2-4-13(11)18(19,20)21)9-25-10-22-16(26)14-15(25)23-17(28-14)24-5-7-27-8-6-24/h2-4,10H,5-9H2,1H3.
What are the key properties of 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 410.42 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 66779905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).