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

C20H18FN5OS — CID 118009634

IUPAC7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCN(Cc1cc(=O)n2c(-c3cncnc3)c(C)sc2n1)c1ccc(F)cc1
InChIInChI=1S/C20H18FN5OS/c1-3-25(17-6-4-15(21)5-7-17)11-16-8-18(27)26-19(13(2)28-20(26)24-16)14-9-22-12-23-10-14/h4-10,12H,3,11H2,1-2H3
InChIKeyFTVBSUKOMCKIJE-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.69
Rot. Bonds5

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

7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 118009634) has the molecular formula C20H18FN5OS and a molecular weight of 395.46 g/mol. Its IUPAC name is 7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID118009634
Molecular FormulaC20H18FN5OS
Molecular Weight395.46 g/mol
Exact Mass395.12
IUPAC Name7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCN(Cc1cc(=O)n2c(-c3cncnc3)c(C)sc2n1)c1ccc(F)cc1
InChIInChI=1S/C20H18FN5OS/c1-3-25(17-6-4-15(21)5-7-17)11-16-8-18(27)26-19(13(2)28-20(26)24-16)14-9-22-12-23-10-14/h4-10,12H,3,11H2,1-2H3
InChIKeyFTVBSUKOMCKIJE-UHFFFAOYSA-N
XLogP3.69
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 118009634) is 7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CCN(Cc1cc(=O)n2c(-c3cncnc3)c(C)sc2n1)c1ccc(F)cc1.
What is the InChIKey of 7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is FTVBSUKOMCKIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5OS/c1-3-25(17-6-4-15(21)5-7-17)11-16-8-18(27)26-19(13(2)28-20(26)24-16)14-9-22-12-23-10-14/h4-10,12H,3,11H2,1-2H3.
What are the key properties of 7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 395.46 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 118009634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).