3-(6-amino-3-pyridinyl)-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C21H20FN5OS — CID 118017666

IUPAC3-(6-amino-3-pyridinyl)-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCN(Cc1cc(=O)n2c(-c3ccc(N)nc3)c(C)sc2n1)c1ccc(F)cc1
InChIInChI=1S/C21H20FN5OS/c1-3-26(17-7-5-15(22)6-8-17)12-16-10-19(28)27-20(13(2)29-21(27)25-16)14-4-9-18(23)24-11-14/h4-11H,3,12H2,1-2H3,(H2,23,24)
InChIKeyGAUDSNSHLNJEDU-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.87
Rot. Bonds5

About 3-(6-amino-3-pyridinyl)-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

3-(6-amino-3-pyridinyl)-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 118017666) has the molecular formula C21H20FN5OS and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-(6-amino-3-pyridinyl)-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID118017666
Molecular FormulaC21H20FN5OS
Molecular Weight409.49 g/mol
Exact Mass409.14
IUPAC Name3-(6-amino-3-pyridinyl)-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCN(Cc1cc(=O)n2c(-c3ccc(N)nc3)c(C)sc2n1)c1ccc(F)cc1
InChIInChI=1S/C21H20FN5OS/c1-3-26(17-7-5-15(22)6-8-17)12-16-10-19(28)27-20(13(2)29-21(27)25-16)14-4-9-18(23)24-11-14/h4-11H,3,12H2,1-2H3,(H2,23,24)
InChIKeyGAUDSNSHLNJEDU-UHFFFAOYSA-N
XLogP3.87
TPSA76.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-3-pyridinyl)-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 3-(6-amino-3-pyridinyl)-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 118017666) is 3-(6-amino-3-pyridinyl)-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 3-(6-amino-3-pyridinyl)-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 3-(6-amino-3-pyridinyl)-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CCN(Cc1cc(=O)n2c(-c3ccc(N)nc3)c(C)sc2n1)c1ccc(F)cc1.
What is the InChIKey of 3-(6-amino-3-pyridinyl)-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is GAUDSNSHLNJEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5OS/c1-3-26(17-7-5-15(22)6-8-17)12-16-10-19(28)27-20(13(2)29-21(27)25-16)14-4-9-18(23)24-11-14/h4-11H,3,12H2,1-2H3,(H2,23,24).
What are the key properties of 3-(6-amino-3-pyridinyl)-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
3-(6-amino-3-pyridinyl)-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 409.49 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-3-pyridinyl)-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 118017666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).