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

C17H18FN3O2S — CID 118009526

IUPAC7-[(N-ethyl-4-fluoroanilino)methyl]-3-(hydroxymethyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCN(Cc1cc(=O)n2c(CO)c(C)sc2n1)c1ccc(F)cc1
InChIInChI=1S/C17H18FN3O2S/c1-3-20(14-6-4-12(18)5-7-14)9-13-8-16(23)21-15(10-22)11(2)24-17(21)19-13/h4-8,22H,3,9-10H2,1-2H3
InChIKeyILJHFJMCUBAZLV-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.72
Rot. Bonds5

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

7-[(N-ethyl-4-fluoroanilino)methyl]-3-(hydroxymethyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 118009526) has the molecular formula C17H18FN3O2S and a molecular weight of 347.42 g/mol. Its IUPAC name is 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(hydroxymethyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(N-ethyl-4-fluoroanilino)methyl]-3-(hydroxymethyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID118009526
Molecular FormulaC17H18FN3O2S
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC Name7-[(N-ethyl-4-fluoroanilino)methyl]-3-(hydroxymethyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCN(Cc1cc(=O)n2c(CO)c(C)sc2n1)c1ccc(F)cc1
InChIInChI=1S/C17H18FN3O2S/c1-3-20(14-6-4-12(18)5-7-14)9-13-8-16(23)21-15(10-22)11(2)24-17(21)19-13/h4-8,22H,3,9-10H2,1-2H3
InChIKeyILJHFJMCUBAZLV-UHFFFAOYSA-N
XLogP2.72
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-{[ethyl(4-Fluorophenyl)amino]methyl}-N,2-Dimethyl-5-Oxo-5h-[1,3]thiazolo[3,2-A]pyrimidine-3-Carboxamide
CID 118017587
6-[[ethyl-(4-Fluorophenyl)amino]methyl]-2,3-Dihydro-1~{h}-Cyclopenta[3,4][1,3]thiazolo[1,4-~{a}]pyrimidin-8-One
CID 118017713
7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-3-prop-1-en-2-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118009185
7-((ethyl(4-fluorophenyl)amino)methyl)-3-(3-hydroxypropyl)-2-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one
CID 118009256
7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-3-propan-2-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118009384
7-((ethyl(4-fluorophenyl)amino)methyl)-3-(2-hydroxyethyl)-2-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one
CID 118009417
7-[[ethyl(4-fluorophenyl)amino]methyl]-3-(1-hydroxyethyl)-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118009669
7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile
CID 118010095
7-[(N-ethyl-4-fluoroanilino)methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118010141
7-[[ethyl(4-fluorophenyl)amino]methyl]-3-(2-hydroxypropan-2-yl)-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118010387
3-acetyl-7-[[ethyl(4-fluorophenyl)amino]methyl]-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118011037
7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118017591

Frequently Asked Questions

What is the IUPAC name of 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(hydroxymethyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(hydroxymethyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 118009526) is 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(hydroxymethyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(hydroxymethyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(hydroxymethyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CCN(Cc1cc(=O)n2c(CO)c(C)sc2n1)c1ccc(F)cc1.
What is the InChIKey of 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(hydroxymethyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ILJHFJMCUBAZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2S/c1-3-20(14-6-4-12(18)5-7-14)9-13-8-16(23)21-15(10-22)11(2)24-17(21)19-13/h4-8,22H,3,9-10H2,1-2H3.
What are the key properties of 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(hydroxymethyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[(N-ethyl-4-fluoroanilino)methyl]-3-(hydroxymethyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 347.42 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(hydroxymethyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 118009526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).