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

C19H20F3N5O2S — CID 66780434

IUPAC5-(aminomethyl)-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1c(Cn2c(CN)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIInChI=1S/C19H20F3N5O2S/c1-11-12(3-2-4-13(11)19(20,21)22)10-27-14(9-23)24-17(28)15-16(27)25-18(30-15)26-5-7-29-8-6-26/h2-4H,5-10,23H2,1H3
InChIKeyKHOQQKGARVDVPZ-UHFFFAOYSA-N
MW439.46 g/mol
LogP2.52
Rot. Bonds4

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

5-(aminomethyl)-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 66780434) has the molecular formula C19H20F3N5O2S and a molecular weight of 439.46 g/mol. Its IUPAC name is 5-(aminomethyl)-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(aminomethyl)-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID66780434
Molecular FormulaC19H20F3N5O2S
Molecular Weight439.46 g/mol
Exact Mass439.13
IUPAC Name5-(aminomethyl)-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1c(Cn2c(CN)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIInChI=1S/C19H20F3N5O2S/c1-11-12(3-2-4-13(11)19(20,21)22)10-27-14(9-23)24-17(28)15-16(27)25-18(30-15)26-5-7-29-8-6-26/h2-4H,5-10,23H2,1H3
InChIKeyKHOQQKGARVDVPZ-UHFFFAOYSA-N
XLogP2.52
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(aminomethyl)-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 66780434) is 5-(aminomethyl)-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 5-(aminomethyl)-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(aminomethyl)-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Cc1c(Cn2c(CN)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F.
What is the InChIKey of 5-(aminomethyl)-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is KHOQQKGARVDVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O2S/c1-11-12(3-2-4-13(11)19(20,21)22)10-27-14(9-23)24-17(28)15-16(27)25-18(30-15)26-5-7-29-8-6-26/h2-4H,5-10,23H2,1H3.
What are the key properties of 5-(aminomethyl)-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
5-(aminomethyl)-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 439.46 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-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 66780434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).