3-[5-(2,5-difluorophenyl)-2-phenyl-3-pyrimidin-2-yl-1,3,4-thiadiazol-2-yl]propan-1-amine

C21H19F2N5S — CID 68504837

IUPAC3-[5-(2,5-difluorophenyl)-2-phenyl-3-pyrimidin-2-yl-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESNCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1c1ncccn1
InChIInChI=1S/C21H19F2N5S/c22-16-8-9-18(23)17(14-16)19-27-28(20-25-12-5-13-26-20)21(29-19,10-4-11-24)15-6-2-1-3-7-15/h1-3,5-9,12-14H,4,10-11,24H2
InChIKeyQXPHODZXGSNCFB-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.26
Rot. Bonds6

About 3-[5-(2,5-difluorophenyl)-2-phenyl-3-pyrimidin-2-yl-1,3,4-thiadiazol-2-yl]propan-1-amine

3-[5-(2,5-difluorophenyl)-2-phenyl-3-pyrimidin-2-yl-1,3,4-thiadiazol-2-yl]propan-1-amine (PubChem CID 68504837) has the molecular formula C21H19F2N5S and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-[5-(2,5-difluorophenyl)-2-phenyl-3-pyrimidin-2-yl-1,3,4-thiadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-(2,5-difluorophenyl)-2-phenyl-3-pyrimidin-2-yl-1,3,4-thiadiazol-2-yl]propan-1-amine
PubChem CID68504837
Molecular FormulaC21H19F2N5S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name3-[5-(2,5-difluorophenyl)-2-phenyl-3-pyrimidin-2-yl-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESNCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1c1ncccn1
InChIInChI=1S/C21H19F2N5S/c22-16-8-9-18(23)17(14-16)19-27-28(20-25-12-5-13-26-20)21(29-19,10-4-11-24)15-6-2-1-3-7-15/h1-3,5-9,12-14H,4,10-11,24H2
InChIKeyQXPHODZXGSNCFB-UHFFFAOYSA-N
XLogP4.26
TPSA67.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(2,5-difluorophenyl)-3-(4-nitropyrimidin-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 68502165
3-[5-(2,5-difluorophenyl)-3-hydroxy-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 69142980
5-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2,4,4-trimethylpyrazol-3-one
CID 68504400
2-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-5,5-dimethyl-1,3-thiazol-4-one
CID 68502954
2-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-6-methylpyran-4-one
CID 140510076
3-[5-(2,5-difluorophenyl)-2-phenyl-3-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 172689164
2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 67418242
1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2,2-dimethylpropan-1-one;hydrochloride
CID 68550694
5-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-ethyl-3H-1,3,4-oxadiazole-2-carboxylic acid
CID 68781629
2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N,N-diethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 67415479
[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-pyridin-3-ylmethanone
CID 11662099
[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclopentylmethanone
CID 11611689

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,5-difluorophenyl)-2-phenyl-3-pyrimidin-2-yl-1,3,4-thiadiazol-2-yl]propan-1-amine?
The IUPAC name of 3-[5-(2,5-difluorophenyl)-2-phenyl-3-pyrimidin-2-yl-1,3,4-thiadiazol-2-yl]propan-1-amine (CID 68504837) is 3-[5-(2,5-difluorophenyl)-2-phenyl-3-pyrimidin-2-yl-1,3,4-thiadiazol-2-yl]propan-1-amine.
What is the SMILES notation for 3-[5-(2,5-difluorophenyl)-2-phenyl-3-pyrimidin-2-yl-1,3,4-thiadiazol-2-yl]propan-1-amine?
The canonical SMILES for 3-[5-(2,5-difluorophenyl)-2-phenyl-3-pyrimidin-2-yl-1,3,4-thiadiazol-2-yl]propan-1-amine is NCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1c1ncccn1.
What is the InChIKey of 3-[5-(2,5-difluorophenyl)-2-phenyl-3-pyrimidin-2-yl-1,3,4-thiadiazol-2-yl]propan-1-amine?
The InChIKey is QXPHODZXGSNCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5S/c22-16-8-9-18(23)17(14-16)19-27-28(20-25-12-5-13-26-20)21(29-19,10-4-11-24)15-6-2-1-3-7-15/h1-3,5-9,12-14H,4,10-11,24H2.
What are the key properties of 3-[5-(2,5-difluorophenyl)-2-phenyl-3-pyrimidin-2-yl-1,3,4-thiadiazol-2-yl]propan-1-amine?
3-[5-(2,5-difluorophenyl)-2-phenyl-3-pyrimidin-2-yl-1,3,4-thiadiazol-2-yl]propan-1-amine has a molecular weight of 411.48 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,5-difluorophenyl)-2-phenyl-3-pyrimidin-2-yl-1,3,4-thiadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 68504837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).