2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C15H14ClFN4OS — CID 133431128

IUPAC2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(N(C)Cc3ccc(Cl)c(F)c3)sc2n1
InChIInChI=1S/C15H14ClFN4OS/c1-3-10-7-13(22)21-14(18-10)23-15(19-21)20(2)8-9-4-5-11(16)12(17)6-9/h4-7H,3,8H2,1-2H3
InChIKeyGGRREPMSQWINDO-UHFFFAOYSA-N
MW352.82 g/mol
LogP3.14
Rot. Bonds4

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

2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133431128) has the molecular formula C15H14ClFN4OS and a molecular weight of 352.82 g/mol. Its IUPAC name is 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133431128
Molecular FormulaC15H14ClFN4OS
Molecular Weight352.82 g/mol
Exact Mass352.06
IUPAC Name2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(N(C)Cc3ccc(Cl)c(F)c3)sc2n1
InChIInChI=1S/C15H14ClFN4OS/c1-3-10-7-13(22)21-14(18-10)23-15(19-21)20(2)8-9-4-5-11(16)12(17)6-9/h4-7H,3,8H2,1-2H3
InChIKeyGGRREPMSQWINDO-UHFFFAOYSA-N
XLogP3.14
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133383896
7-methyl-2-[methyl(thiophen-3-ylmethyl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 18166985
2-[methyl(2-methylpropyl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133276782
methyl 4-chloro-2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylate
CID 133431019
7-ethyl-2-[ethyl(2-methylbutyl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133356910
3-[(4-chloro-3-fluorophenyl)methyl-ethylamino]butanoic acid
CID 65060651
7-ethyl-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133313163
7-[[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 8693471
7-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803708
2-[1-(4-fluorophenyl)ethyl-methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133350656
N-[(2-fluorophenyl)methyl]-2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide
CID 20893252
7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803719

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133431128) is 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1cc(=O)n2nc(N(C)Cc3ccc(Cl)c(F)c3)sc2n1.
What is the InChIKey of 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is GGRREPMSQWINDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN4OS/c1-3-10-7-13(22)21-14(18-10)23-15(19-21)20(2)8-9-4-5-11(16)12(17)6-9/h4-7H,3,8H2,1-2H3.
What are the key properties of 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 352.82 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133431128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).