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

C19H22FN3O2S — CID 118010387

IUPAC7-[(N-ethyl-4-fluoroanilino)methyl]-3-(2-hydroxypropan-2-yl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCN(Cc1cc(=O)n2c(C(C)(C)O)c(C)sc2n1)c1ccc(F)cc1
InChIInChI=1S/C19H22FN3O2S/c1-5-22(15-8-6-13(20)7-9-15)11-14-10-16(24)23-17(19(3,4)25)12(2)26-18(23)21-14/h6-10,25H,5,11H2,1-4H3
InChIKeySMHNDWSKYPQLNK-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.46
Rot. Bonds5

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

7-[(N-ethyl-4-fluoroanilino)methyl]-3-(2-hydroxypropan-2-yl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 118010387) has the molecular formula C19H22FN3O2S and a molecular weight of 375.47 g/mol. Its IUPAC name is 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(2-hydroxypropan-2-yl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(N-ethyl-4-fluoroanilino)methyl]-3-(2-hydroxypropan-2-yl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID118010387
Molecular FormulaC19H22FN3O2S
Molecular Weight375.47 g/mol
Exact Mass375.14
IUPAC Name7-[(N-ethyl-4-fluoroanilino)methyl]-3-(2-hydroxypropan-2-yl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCN(Cc1cc(=O)n2c(C(C)(C)O)c(C)sc2n1)c1ccc(F)cc1
InChIInChI=1S/C19H22FN3O2S/c1-5-22(15-8-6-13(20)7-9-15)11-14-10-16(24)23-17(19(3,4)25)12(2)26-18(23)21-14/h6-10,25H,5,11H2,1-4H3
InChIKeySMHNDWSKYPQLNK-UHFFFAOYSA-N
XLogP3.46
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(2-hydroxypropan-2-yl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(2-hydroxypropan-2-yl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 118010387) is 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(2-hydroxypropan-2-yl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(2-hydroxypropan-2-yl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(2-hydroxypropan-2-yl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CCN(Cc1cc(=O)n2c(C(C)(C)O)c(C)sc2n1)c1ccc(F)cc1.
What is the InChIKey of 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(2-hydroxypropan-2-yl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is SMHNDWSKYPQLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O2S/c1-5-22(15-8-6-13(20)7-9-15)11-14-10-16(24)23-17(19(3,4)25)12(2)26-18(23)21-14/h6-10,25H,5,11H2,1-4H3.
What are the key properties of 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(2-hydroxypropan-2-yl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[(N-ethyl-4-fluoroanilino)methyl]-3-(2-hydroxypropan-2-yl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 375.47 g/mol, XLogP of 3.46, 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-(2-hydroxypropan-2-yl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 118010387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).