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

C19H21FN4O2S — CID 50803549

IUPAC2-cyclopropyl-7-[[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOCCN(Cc1ccc(F)cc1)Cc1cc(=O)n2nc(C3CC3)sc2n1
InChIInChI=1S/C19H21FN4O2S/c1-26-9-8-23(11-13-2-6-15(20)7-3-13)12-16-10-17(25)24-19(21-16)27-18(22-24)14-4-5-14/h2-3,6-7,10,14H,4-5,8-9,11-12H2,1H3
InChIKeyFMOZJHPUPNDVMS-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.82
Rot. Bonds8

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

2-cyclopropyl-7-[[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50803549) has the molecular formula C19H21FN4O2S and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-cyclopropyl-7-[[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-cyclopropyl-7-[[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID50803549
Molecular FormulaC19H21FN4O2S
Molecular Weight388.47 g/mol
Exact Mass388.14
IUPAC Name2-cyclopropyl-7-[[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOCCN(Cc1ccc(F)cc1)Cc1cc(=O)n2nc(C3CC3)sc2n1
InChIInChI=1S/C19H21FN4O2S/c1-26-9-8-23(11-13-2-6-15(20)7-3-13)12-16-10-17(25)24-19(21-16)27-18(22-24)14-4-5-14/h2-3,6-7,10,14H,4-5,8-9,11-12H2,1H3
InChIKeyFMOZJHPUPNDVMS-UHFFFAOYSA-N
XLogP2.82
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-7-[[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-cyclopropyl-7-[[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 50803549) is 2-cyclopropyl-7-[[(4-fluorophenyl)methyl-(2-methoxyethyl)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-methoxyethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-cyclopropyl-7-[[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is COCCN(Cc1ccc(F)cc1)Cc1cc(=O)n2nc(C3CC3)sc2n1.
What is the InChIKey of 2-cyclopropyl-7-[[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is FMOZJHPUPNDVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2S/c1-26-9-8-23(11-13-2-6-15(20)7-3-13)12-16-10-17(25)24-19(21-16)27-18(22-24)14-4-5-14/h2-3,6-7,10,14H,4-5,8-9,11-12H2,1H3.
What are the key properties of 2-cyclopropyl-7-[[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-cyclopropyl-7-[[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 388.47 g/mol, XLogP of 2.82, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-7-[[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50803549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).