7-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C20H25FN4OS — CID 50803394

IUPAC7-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)CN(Cc1ccc(F)cc1)Cc1cc(=O)n2nc(C(C)C)sc2n1
InChIInChI=1S/C20H25FN4OS/c1-13(2)10-24(11-15-5-7-16(21)8-6-15)12-17-9-18(26)25-20(22-17)27-19(23-25)14(3)4/h5-9,13-14H,10-12H2,1-4H3
InChIKeyXVBZLLVSXUTITE-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.07
Rot. Bonds7

About 7-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50803394) has the molecular formula C20H25FN4OS and a molecular weight of 388.51 g/mol. Its IUPAC name is 7-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID50803394
Molecular FormulaC20H25FN4OS
Molecular Weight388.51 g/mol
Exact Mass388.17
IUPAC Name7-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)CN(Cc1ccc(F)cc1)Cc1cc(=O)n2nc(C(C)C)sc2n1
InChIInChI=1S/C20H25FN4OS/c1-13(2)10-24(11-15-5-7-16(21)8-6-15)12-17-9-18(26)25-20(22-17)27-19(23-25)14(3)4/h5-9,13-14H,10-12H2,1-4H3
InChIKeyXVBZLLVSXUTITE-UHFFFAOYSA-N
XLogP4.07
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 50803394) is 7-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CC(C)CN(Cc1ccc(F)cc1)Cc1cc(=O)n2nc(C(C)C)sc2n1.
What is the InChIKey of 7-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is XVBZLLVSXUTITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4OS/c1-13(2)10-24(11-15-5-7-16(21)8-6-15)12-17-9-18(26)25-20(22-17)27-19(23-25)14(3)4/h5-9,13-14H,10-12H2,1-4H3.
What are the key properties of 7-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 388.51 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50803394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).