7-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C17H17ClN4OS — CID 50803708

IUPAC7-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCN(Cc1ccc(Cl)cc1)Cc1cc(=O)n2nc(C3CC3)sc2n1
InChIInChI=1S/C17H17ClN4OS/c1-21(9-11-2-6-13(18)7-3-11)10-14-8-15(23)22-17(19-14)24-16(20-22)12-4-5-12/h2-3,6-8,12H,4-5,9-10H2,1H3
InChIKeyDEQBSNWTNGIGNQ-UHFFFAOYSA-N
MW360.87 g/mol
LogP3.31
Rot. Bonds5

About 7-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50803708) has the molecular formula C17H17ClN4OS and a molecular weight of 360.87 g/mol. Its IUPAC name is 7-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID50803708
Molecular FormulaC17H17ClN4OS
Molecular Weight360.87 g/mol
Exact Mass360.08
IUPAC Name7-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCN(Cc1ccc(Cl)cc1)Cc1cc(=O)n2nc(C3CC3)sc2n1
InChIInChI=1S/C17H17ClN4OS/c1-21(9-11-2-6-13(18)7-3-11)10-14-8-15(23)22-17(19-14)24-16(20-22)12-4-5-12/h2-3,6-8,12H,4-5,9-10H2,1H3
InChIKeyDEQBSNWTNGIGNQ-UHFFFAOYSA-N
XLogP3.31
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 50803708) is 7-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CN(Cc1ccc(Cl)cc1)Cc1cc(=O)n2nc(C3CC3)sc2n1.
What is the InChIKey of 7-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is DEQBSNWTNGIGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4OS/c1-21(9-11-2-6-13(18)7-3-11)10-14-8-15(23)22-17(19-14)24-16(20-22)12-4-5-12/h2-3,6-8,12H,4-5,9-10H2,1H3.
What are the key properties of 7-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 360.87 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50803708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).