7-(1-aminoethyl)-6-(3,4-difluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C15H13F2N3OS — CID 58111403

IUPAC7-(1-aminoethyl)-6-(3,4-difluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(C(C)N)c(-c3ccc(F)c(F)c3)c(=O)n12
InChIInChI=1S/C15H13F2N3OS/c1-7-6-22-15-19-13(8(2)18)12(14(21)20(7)15)9-3-4-10(16)11(17)5-9/h3-6,8H,18H2,1-2H3
InChIKeyDGKDTHXKWRNOFG-UHFFFAOYSA-N
MW321.35 g/mol
LogP3.03
Rot. Bonds2

About 7-(1-aminoethyl)-6-(3,4-difluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-(1-aminoethyl)-6-(3,4-difluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 58111403) has the molecular formula C15H13F2N3OS and a molecular weight of 321.35 g/mol. Its IUPAC name is 7-(1-aminoethyl)-6-(3,4-difluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-(1-aminoethyl)-6-(3,4-difluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID58111403
Molecular FormulaC15H13F2N3OS
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name7-(1-aminoethyl)-6-(3,4-difluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(C(C)N)c(-c3ccc(F)c(F)c3)c(=O)n12
InChIInChI=1S/C15H13F2N3OS/c1-7-6-22-15-19-13(8(2)18)12(14(21)20(7)15)9-3-4-10(16)11(17)5-9/h3-6,8H,18H2,1-2H3
InChIKeyDGKDTHXKWRNOFG-UHFFFAOYSA-N
XLogP3.03
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-Benzyl-4-hydroxy-6-methyl-pyrimidin-2-ylsulfanyl)-N-cyclopentyl-acetamide
CID 135410547
2-[(6-amino-4-oxo-5-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]-N-(propan-2-yl)acetamide
CID 135414680
2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylacetamide
CID 45488492
2-fluoro-N-{7-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}benzamide
CID 16933429
4-fluoro-N-{7-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}benzamide
CID 16933431
2,6-difluoro-N-(7-methyl-5-oxo-5H-thiazolo[3,2-a]pyrimidin-6-yl)benzamide
CID 16933432
2-(4-fluorophenyl)-N-{7-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}acetamide
CID 16933477
N-{3,7-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}-2-(4-fluorophenyl)acetamide
CID 16933583
2-(4-fluorophenyl)-N-(2,3,7-trimethyl-5-oxo-5H-thiazolo[3,2-a]pyrimidin-6-yl)acetamide
CID 44017074
3-[(Benzylcarbamoyl)methyl]-N,N-diethyl-5-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-A]pyrimidine-6-carboxamide
CID 45995008
2-(3-Fluorophenyl)-N-{7-methyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-6-YL}acetamide
CID 50834861
N-(3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)-2-(3-fluorophenyl)acetamide
CID 53019402

Frequently Asked Questions

What is the IUPAC name of 7-(1-aminoethyl)-6-(3,4-difluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-(1-aminoethyl)-6-(3,4-difluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 58111403) is 7-(1-aminoethyl)-6-(3,4-difluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-(1-aminoethyl)-6-(3,4-difluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-(1-aminoethyl)-6-(3,4-difluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1csc2nc(C(C)N)c(-c3ccc(F)c(F)c3)c(=O)n12.
What is the InChIKey of 7-(1-aminoethyl)-6-(3,4-difluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is DGKDTHXKWRNOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3OS/c1-7-6-22-15-19-13(8(2)18)12(14(21)20(7)15)9-3-4-10(16)11(17)5-9/h3-6,8H,18H2,1-2H3.
What are the key properties of 7-(1-aminoethyl)-6-(3,4-difluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-(1-aminoethyl)-6-(3,4-difluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 321.35 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-aminoethyl)-6-(3,4-difluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 58111403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).