2-[2-(2,4-difluorophenyl)ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C15H14F2N4OS — CID 133302394

IUPAC2-[2-(2,4-difluorophenyl)ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(NCCc3ccc(F)cc3F)sc2n1
InChIInChI=1S/C15H14F2N4OS/c1-2-11-8-13(22)21-15(19-11)23-14(20-21)18-6-5-9-3-4-10(16)7-12(9)17/h3-4,7-8H,2,5-6H2,1H3,(H,18,20)
InChIKeyKDSPUOIPENCBFM-UHFFFAOYSA-N
MW336.37 g/mol
LogP2.65
Rot. Bonds5

About 2-[2-(2,4-difluorophenyl)ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[2-(2,4-difluorophenyl)ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133302394) has the molecular formula C15H14F2N4OS and a molecular weight of 336.37 g/mol. Its IUPAC name is 2-[2-(2,4-difluorophenyl)ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[2-(2,4-difluorophenyl)ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133302394
Molecular FormulaC15H14F2N4OS
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC Name2-[2-(2,4-difluorophenyl)ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(NCCc3ccc(F)cc3F)sc2n1
InChIInChI=1S/C15H14F2N4OS/c1-2-11-8-13(22)21-15(19-11)23-14(20-21)18-6-5-9-3-4-10(16)7-12(9)17/h3-4,7-8H,2,5-6H2,1H3,(H,18,20)
InChIKeyKDSPUOIPENCBFM-UHFFFAOYSA-N
XLogP2.65
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 98244789
2-[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 71908135
7-ethyl-2-(1,3-thiazol-4-ylmethylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133278099
7-ethyl-2-(2-phenylsulfanylpropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133324724
7-ethyl-2-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133477332
7-ethyl-2-[3-(2-hydroxycyclohexyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133384961
2-[(3-hydroxy-3-phenylbutyl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133495802
2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 86901810
N,N-diethyl-4-[[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]methyl]benzenesulfonamide
CID 87013225
2-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133380359
2-[2-(cyclohepten-1-yl)ethylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133477046
2-(2-phenylbutylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 87013187

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-difluorophenyl)ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[2-(2,4-difluorophenyl)ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133302394) is 2-[2-(2,4-difluorophenyl)ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[2-(2,4-difluorophenyl)ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[2-(2,4-difluorophenyl)ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1cc(=O)n2nc(NCCc3ccc(F)cc3F)sc2n1.
What is the InChIKey of 2-[2-(2,4-difluorophenyl)ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is KDSPUOIPENCBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N4OS/c1-2-11-8-13(22)21-15(19-11)23-14(20-21)18-6-5-9-3-4-10(16)7-12(9)17/h3-4,7-8H,2,5-6H2,1H3,(H,18,20).
What are the key properties of 2-[2-(2,4-difluorophenyl)ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[2-(2,4-difluorophenyl)ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 336.37 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-difluorophenyl)ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133302394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).