6-[2-[1-(2,4-difluorophenyl)propylamino]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;2,2,2-trifluoroacetic acid

C20H20F5N3O3S — CID 155946191

IUPAC6-[2-[1-(2,4-difluorophenyl)propylamino]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;2,2,2-trifluoroacetic acid
SMILESCCC(NCCc1c(C)nc2sccn2c1=O)c1ccc(F)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19F2N3OS.C2HF3O2/c1-3-16(14-5-4-12(19)10-15(14)20)21-7-6-13-11(2)22-18-23(17(13)24)8-9-25-18;3-2(4,5)1(6)7/h4-5,8-10,16,21H,3,6-7H2,1-2H3;(H,6,7)
InChIKeyZCAYDMBFBOFEBX-UHFFFAOYSA-N
MW477.46 g/mol
LogP4.26
Rot. Bonds6

About 6-[2-[1-(2,4-difluorophenyl)propylamino]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;2,2,2-trifluoroacetic acid

6-[2-[1-(2,4-difluorophenyl)propylamino]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155946191) has the molecular formula C20H20F5N3O3S and a molecular weight of 477.46 g/mol. Its IUPAC name is 6-[2-[1-(2,4-difluorophenyl)propylamino]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[2-[1-(2,4-difluorophenyl)propylamino]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;2,2,2-trifluoroacetic acid
PubChem CID155946191
Molecular FormulaC20H20F5N3O3S
Molecular Weight477.46 g/mol
Exact Mass477.11
IUPAC Name6-[2-[1-(2,4-difluorophenyl)propylamino]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;2,2,2-trifluoroacetic acid
SMILESCCC(NCCc1c(C)nc2sccn2c1=O)c1ccc(F)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19F2N3OS.C2HF3O2/c1-3-16(14-5-4-12(19)10-15(14)20)21-7-6-13-11(2)22-18-23(17(13)24)8-9-25-18;3-2(4,5)1(6)7/h4-5,8-10,16,21H,3,6-7H2,1-2H3;(H,6,7)
InChIKeyZCAYDMBFBOFEBX-UHFFFAOYSA-N
XLogP4.26
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[2-[1-(2,4-difluorophenyl)propylamino]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 155946192
N-(5-fluoro-2-methylphenyl)-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide
CID 46274742
2-[[2-amino-1-(2,4-difluorophenyl)ethyl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid
CID 135321035
2-[3-[1-(2,4-difluorophenyl)propylcarbamoyl]thiophen-2-yl]acetic acid
CID 166295823
N-(2-bromoprop-2-enyl)-1-(2,4-difluorophenyl)propan-1-amine
CID 115717252
methyl 3-(2,4-difluorophenyl)-3-(propylamino)propanoate
CID 65235593
1-(2,4-difluorophenyl)-N-propylethane-1,2-diamine
CID 62064444
2-amino-N-[1-(2,4-difluorophenyl)propyl]acetamide
CID 119330686
7-[(N-ethyl-4-fluoroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 141442091
3-[[2-amino-1-(2,4-difluorophenyl)ethyl]amino]propan-1-ol
CID 65378664
3-amino-N-[1-(2,4-difluorophenyl)propyl]propanamide
CID 119330684
methyl 3-(2,4-difluorophenyl)-3-(ethylamino)propanoate
CID 65234652

Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-(2,4-difluorophenyl)propylamino]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[2-[1-(2,4-difluorophenyl)propylamino]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;2,2,2-trifluoroacetic acid (CID 155946191) is 6-[2-[1-(2,4-difluorophenyl)propylamino]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[2-[1-(2,4-difluorophenyl)propylamino]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[2-[1-(2,4-difluorophenyl)propylamino]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;2,2,2-trifluoroacetic acid is CCC(NCCc1c(C)nc2sccn2c1=O)c1ccc(F)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[2-[1-(2,4-difluorophenyl)propylamino]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZCAYDMBFBOFEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3OS.C2HF3O2/c1-3-16(14-5-4-12(19)10-15(14)20)21-7-6-13-11(2)22-18-23(17(13)24)8-9-25-18;3-2(4,5)1(6)7/h4-5,8-10,16,21H,3,6-7H2,1-2H3;(H,6,7).
What are the key properties of 6-[2-[1-(2,4-difluorophenyl)propylamino]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;2,2,2-trifluoroacetic acid?
6-[2-[1-(2,4-difluorophenyl)propylamino]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 477.46 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-(2,4-difluorophenyl)propylamino]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155946191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).