2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C19H22ClN5OS — CID 133275214

IUPAC2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(NCC3CCN(c4cc(Cl)ccc4C)C3)sc2n1
InChIInChI=1S/C19H22ClN5OS/c1-3-15-9-17(26)25-19(22-15)27-18(23-25)21-10-13-6-7-24(11-13)16-8-14(20)5-4-12(16)2/h4-5,8-9,13H,3,6-7,10-11H2,1-2H3,(H,21,23)
InChIKeyADDOBDAUUCNXKE-UHFFFAOYSA-N
MW403.94 g/mol
LogP3.61
Rot. Bonds5

About 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133275214) has the molecular formula C19H22ClN5OS and a molecular weight of 403.94 g/mol. Its IUPAC name is 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133275214
Molecular FormulaC19H22ClN5OS
Molecular Weight403.94 g/mol
Exact Mass403.12
IUPAC Name2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(NCC3CCN(c4cc(Cl)ccc4C)C3)sc2n1
InChIInChI=1S/C19H22ClN5OS/c1-3-15-9-17(26)25-19(22-15)27-18(23-25)21-10-13-6-7-24(11-13)16-8-14(20)5-4-12(16)2/h4-5,8-9,13H,3,6-7,10-11H2,1-2H3,(H,21,23)
InChIKeyADDOBDAUUCNXKE-UHFFFAOYSA-N
XLogP3.61
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133275214) is 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1cc(=O)n2nc(NCC3CCN(c4cc(Cl)ccc4C)C3)sc2n1.
What is the InChIKey of 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ADDOBDAUUCNXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5OS/c1-3-15-9-17(26)25-19(22-15)27-18(23-25)21-10-13-6-7-24(11-13)16-8-14(20)5-4-12(16)2/h4-5,8-9,13H,3,6-7,10-11H2,1-2H3,(H,21,23).
What are the key properties of 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 403.94 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133275214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).