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

C20H23FN4OS — CID 50803423

IUPAC2-cyclopropyl-7-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)CN(Cc1ccc(F)cc1)Cc1cc(=O)n2nc(C3CC3)sc2n1
InChIInChI=1S/C20H23FN4OS/c1-13(2)10-24(11-14-3-7-16(21)8-4-14)12-17-9-18(26)25-20(22-17)27-19(23-25)15-5-6-15/h3-4,7-9,13,15H,5-6,10-12H2,1-2H3
InChIKeyPSTHUTZXLPEYTE-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.83
Rot. Bonds7

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

2-cyclopropyl-7-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50803423) has the molecular formula C20H23FN4OS and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-cyclopropyl-7-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-cyclopropyl-7-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID50803423
Molecular FormulaC20H23FN4OS
Molecular Weight386.50 g/mol
Exact Mass386.16
IUPAC Name2-cyclopropyl-7-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)CN(Cc1ccc(F)cc1)Cc1cc(=O)n2nc(C3CC3)sc2n1
InChIInChI=1S/C20H23FN4OS/c1-13(2)10-24(11-14-3-7-16(21)8-4-14)12-17-9-18(26)25-20(22-17)27-19(23-25)15-5-6-15/h3-4,7-9,13,15H,5-6,10-12H2,1-2H3
InChIKeyPSTHUTZXLPEYTE-UHFFFAOYSA-N
XLogP3.83
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-7-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-cyclopropyl-7-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 50803423) is 2-cyclopropyl-7-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-cyclopropyl-7-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-cyclopropyl-7-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CC(C)CN(Cc1ccc(F)cc1)Cc1cc(=O)n2nc(C3CC3)sc2n1.
What is the InChIKey of 2-cyclopropyl-7-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is PSTHUTZXLPEYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4OS/c1-13(2)10-24(11-14-3-7-16(21)8-4-14)12-17-9-18(26)25-20(22-17)27-19(23-25)15-5-6-15/h3-4,7-9,13,15H,5-6,10-12H2,1-2H3.
What are the key properties of 2-cyclopropyl-7-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-cyclopropyl-7-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 386.50 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-7-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50803423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).