2-[[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C16H24N4O2S — CID 98767983

IUPAC2-[[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCO[C@@H]1C[C@H](N(C)c2nn3c(=O)cc(CC)nc3s2)C1(C)C
InChIInChI=1S/C16H24N4O2S/c1-6-10-8-13(21)20-14(17-10)23-15(18-20)19(5)11-9-12(22-7-2)16(11,3)4/h8,11-12H,6-7,9H2,1-5H3/t11-,12+/m0/s1
InChIKeyCUWATTMHYYUNIS-NWDGAFQWSA-N
MW336.46 g/mol
LogP2.35
Rot. Bonds5

About 2-[[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 98767983) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is 2-[[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID98767983
Molecular FormulaC16H24N4O2S
Molecular Weight336.46 g/mol
Exact Mass336.16
IUPAC Name2-[[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCO[C@@H]1C[C@H](N(C)c2nn3c(=O)cc(CC)nc3s2)C1(C)C
InChIInChI=1S/C16H24N4O2S/c1-6-10-8-13(21)20-14(17-10)23-15(18-20)19(5)11-9-12(22-7-2)16(11,3)4/h8,11-12H,6-7,9H2,1-5H3/t11-,12+/m0/s1
InChIKeyCUWATTMHYYUNIS-NWDGAFQWSA-N
XLogP2.35
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-ethyl-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133313163
2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133383896
7-ethyl-2-[ethyl(2-methylbutyl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133356910
2-[methyl(2-methylpropyl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133276782
2-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133353759
2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133431128
2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133363343
7-ethyl-2-[ethyl-[2-hydroxy-2-(4-methylphenyl)ethyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133356834
2-[cyclohexyl(methyl)amino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 18147078
7-ethyl-2-(4-ethylsulfonylpiperazin-1-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133278608
7-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133343995
2-(4-cyclohexyloxypiperidin-1-yl)-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133278349

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 98767983) is 2-[[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCO[C@@H]1C[C@H](N(C)c2nn3c(=O)cc(CC)nc3s2)C1(C)C.
What is the InChIKey of 2-[[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is CUWATTMHYYUNIS-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H24N4O2S/c1-6-10-8-13(21)20-14(17-10)23-15(18-20)19(5)11-9-12(22-7-2)16(11,3)4/h8,11-12H,6-7,9H2,1-5H3/t11-,12+/m0/s1.
What are the key properties of 2-[[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 336.46 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 98767983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).