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

C21H20FN5OS — CID 118017698

IUPAC3-(2-amino-3-pyridinyl)-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCN(Cc1cc(=O)n2c(-c3cccnc3N)c(C)sc2n1)c1ccc(F)cc1
InChIInChI=1S/C21H20FN5OS/c1-3-26(16-8-6-14(22)7-9-16)12-15-11-18(28)27-19(13(2)29-21(27)25-15)17-5-4-10-24-20(17)23/h4-11H,3,12H2,1-2H3,(H2,23,24)
InChIKeyASRJFVCAATYYFW-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.87
Rot. Bonds5

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

3-(2-amino-3-pyridinyl)-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 118017698) has the molecular formula C21H20FN5OS and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-(2-amino-3-pyridinyl)-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-(2-amino-3-pyridinyl)-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID118017698
Molecular FormulaC21H20FN5OS
Molecular Weight409.49 g/mol
Exact Mass409.14
IUPAC Name3-(2-amino-3-pyridinyl)-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCN(Cc1cc(=O)n2c(-c3cccnc3N)c(C)sc2n1)c1ccc(F)cc1
InChIInChI=1S/C21H20FN5OS/c1-3-26(16-8-6-14(22)7-9-16)12-15-11-18(28)27-19(13(2)29-21(27)25-15)17-5-4-10-24-20(17)23/h4-11H,3,12H2,1-2H3,(H2,23,24)
InChIKeyASRJFVCAATYYFW-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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Related Compounds

2-((4-Oxo-3-phenyl-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(5-phenylpyridin-2-yl)acetamide
CID 71601111
2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(5-pyridin-3-yl-2-pyridinyl)acetamide
CID 71601251
1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-1-(4-methylpyridin-2-yl)-3-phenylurea
CID 912947
N-(5-fluoro-2-methylphenyl)-2-[4-(2-pyridinyl)piperazino]acetamide
CID 4568965
(5Z)-2-(methylthio)-3-phenyl-5-(pyridin-3-ylmethylene)-3,5-dihydro-4H-imidazol-4-one
CID 12005049
7-[(N-ethyl-4-fluoro-anilino)methyl]-2-methyl-3-pyrimidin-5-yl-thiazolo[3,2-a]pyrimidin-5-one
CID 118009634
7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-3-pyridin-3-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118010226
7-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 3279260
(5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-(pyridin-2-ylamino)-4-pyridinyl]methylidene]-1,3-thiazolidin-4-one
CID 134142431
(5Z)-5-[(2-amino-4-pyridinyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 134146290
(5Z)-5-[(2-anilino-4-pyridinyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 134156662
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[4-(2-pyridyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135846088

Frequently Asked Questions

What is the IUPAC name of 3-(2-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-(2-amino-3-pyridinyl)-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 118017698) is 3-(2-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-(2-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-(2-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(-c3cccnc3N)c(C)sc2n1)c1ccc(F)cc1.
What is the InChIKey of 3-(2-amino-3-pyridinyl)-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ASRJFVCAATYYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5OS/c1-3-26(16-8-6-14(22)7-9-16)12-15-11-18(28)27-19(13(2)29-21(27)25-15)17-5-4-10-24-20(17)23/h4-11H,3,12H2,1-2H3,(H2,23,24).
What are the key properties of 3-(2-amino-3-pyridinyl)-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
3-(2-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-(2-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 118017698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).