2-ethyl-7-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C17H17F3N4O2S — CID 24665116

IUPAC2-ethyl-7-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CN(C)Cc3ccccc3OC(F)(F)F)nc2s1
InChIInChI=1S/C17H17F3N4O2S/c1-3-14-22-24-15(25)8-12(21-16(24)27-14)10-23(2)9-11-6-4-5-7-13(11)26-17(18,19)20/h4-8H,3,9-10H2,1-2H3
InChIKeyUNDYLRMVHHENNP-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.24
Rot. Bonds6

About 2-ethyl-7-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-ethyl-7-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 24665116) has the molecular formula C17H17F3N4O2S and a molecular weight of 398.41 g/mol. Its IUPAC name is 2-ethyl-7-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-ethyl-7-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID24665116
Molecular FormulaC17H17F3N4O2S
Molecular Weight398.41 g/mol
Exact Mass398.10
IUPAC Name2-ethyl-7-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CN(C)Cc3ccccc3OC(F)(F)F)nc2s1
InChIInChI=1S/C17H17F3N4O2S/c1-3-14-22-24-15(25)8-12(21-16(24)27-14)10-23(2)9-11-6-4-5-7-13(11)26-17(18,19)20/h4-8H,3,9-10H2,1-2H3
InChIKeyUNDYLRMVHHENNP-UHFFFAOYSA-N
XLogP3.24
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-ethyl-7-[[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 91829709
N-(2-bromophenyl)-2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-methylamino]acetamide
CID 24681199
2-ethyl-7-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 62015995
7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803719
1-[4-ethoxy-3-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]phenyl]ethanone
CID 112812859
7-[[butyl(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 60689131
2-ethyl-7-[[(1R)-1-(2-fluorophenyl)ethyl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 94805982
ethane;1-ethyl-2-(trifluoromethoxy)benzene
CID 177219375
2-[cyclopropyl-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid
CID 60833086
2-ethyl-7-[[2-methoxyethyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803625
7-[(2,3-dimethylphenoxy)methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20874141
N,5,7-trimethyl-N-[[2-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 38076546

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-ethyl-7-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 24665116) is 2-ethyl-7-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-ethyl-7-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-ethyl-7-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nn2c(=O)cc(CN(C)Cc3ccccc3OC(F)(F)F)nc2s1.
What is the InChIKey of 2-ethyl-7-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is UNDYLRMVHHENNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2S/c1-3-14-22-24-15(25)8-12(21-16(24)27-14)10-23(2)9-11-6-4-5-7-13(11)26-17(18,19)20/h4-8H,3,9-10H2,1-2H3.
What are the key properties of 2-ethyl-7-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-ethyl-7-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 398.41 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 24665116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).