7-[[4-fluoro-N-(2,2,2-trifluoroethyl)anilino]methyl]-2-methyl-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C20H15F4N5OS — CID 118017581

IUPAC7-[[4-fluoro-N-(2,2,2-trifluoroethyl)anilino]methyl]-2-methyl-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1sc2nc(CN(CC(F)(F)F)c3ccc(F)cc3)cc(=O)n2c1-c1cncnc1
InChIInChI=1S/C20H15F4N5OS/c1-12-18(13-7-25-11-26-8-13)29-17(30)6-15(27-19(29)31-12)9-28(10-20(22,23)24)16-4-2-14(21)3-5-16/h2-8,11H,9-10H2,1H3
InChIKeyPCXAHIBDNGGFHL-UHFFFAOYSA-N
MW449.43 g/mol
LogP4.23
Rot. Bonds5

About 7-[[4-fluoro-N-(2,2,2-trifluoroethyl)anilino]methyl]-2-methyl-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[4-fluoro-N-(2,2,2-trifluoroethyl)anilino]methyl]-2-methyl-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 118017581) has the molecular formula C20H15F4N5OS and a molecular weight of 449.43 g/mol. Its IUPAC name is 7-[[4-fluoro-N-(2,2,2-trifluoroethyl)anilino]methyl]-2-methyl-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-fluoro-N-(2,2,2-trifluoroethyl)anilino]methyl]-2-methyl-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID118017581
Molecular FormulaC20H15F4N5OS
Molecular Weight449.43 g/mol
Exact Mass449.09
IUPAC Name7-[[4-fluoro-N-(2,2,2-trifluoroethyl)anilino]methyl]-2-methyl-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1sc2nc(CN(CC(F)(F)F)c3ccc(F)cc3)cc(=O)n2c1-c1cncnc1
InChIInChI=1S/C20H15F4N5OS/c1-12-18(13-7-25-11-26-8-13)29-17(30)6-15(27-19(29)31-12)9-28(10-20(22,23)24)16-4-2-14(21)3-5-16/h2-8,11H,9-10H2,1H3
InChIKeyPCXAHIBDNGGFHL-UHFFFAOYSA-N
XLogP4.23
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-fluoro-N-(2,2,2-trifluoroethyl)anilino]methyl]-2-methyl-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-fluoro-N-(2,2,2-trifluoroethyl)anilino]methyl]-2-methyl-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 118017581) is 7-[[4-fluoro-N-(2,2,2-trifluoroethyl)anilino]methyl]-2-methyl-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-fluoro-N-(2,2,2-trifluoroethyl)anilino]methyl]-2-methyl-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-fluoro-N-(2,2,2-trifluoroethyl)anilino]methyl]-2-methyl-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1sc2nc(CN(CC(F)(F)F)c3ccc(F)cc3)cc(=O)n2c1-c1cncnc1.
What is the InChIKey of 7-[[4-fluoro-N-(2,2,2-trifluoroethyl)anilino]methyl]-2-methyl-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is PCXAHIBDNGGFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N5OS/c1-12-18(13-7-25-11-26-8-13)29-17(30)6-15(27-19(29)31-12)9-28(10-20(22,23)24)16-4-2-14(21)3-5-16/h2-8,11H,9-10H2,1H3.
What are the key properties of 7-[[4-fluoro-N-(2,2,2-trifluoroethyl)anilino]methyl]-2-methyl-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[4-fluoro-N-(2,2,2-trifluoroethyl)anilino]methyl]-2-methyl-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 449.43 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-fluoro-N-(2,2,2-trifluoroethyl)anilino]methyl]-2-methyl-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 118017581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).