2-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]amino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C15H23N5O2S — CID 94022452

IUPAC2-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]amino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(NC[C@H](C)N3C[C@@H](C)O[C@H](C)C3)sc2n1
InChIInChI=1S/C15H23N5O2S/c1-9-5-13(21)20-15(17-9)23-14(18-20)16-6-10(2)19-7-11(3)22-12(4)8-19/h5,10-12H,6-8H2,1-4H3,(H,16,18)/t10-,11+,12+/m0/s1
InChIKeyXJHDERBWXNUIGS-QJPTWQEYSA-N
MW337.45 g/mol
LogP1.37
Rot. Bonds4

About 2-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]amino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]amino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 94022452) has the molecular formula C15H23N5O2S and a molecular weight of 337.45 g/mol. Its IUPAC name is 2-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]amino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]amino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID94022452
Molecular FormulaC15H23N5O2S
Molecular Weight337.45 g/mol
Exact Mass337.16
IUPAC Name2-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]amino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(NC[C@H](C)N3C[C@@H](C)O[C@H](C)C3)sc2n1
InChIInChI=1S/C15H23N5O2S/c1-9-5-13(21)20-15(17-9)23-14(18-20)16-6-10(2)19-7-11(3)22-12(4)8-19/h5,10-12H,6-8H2,1-4H3,(H,16,18)/t10-,11+,12+/m0/s1
InChIKeyXJHDERBWXNUIGS-QJPTWQEYSA-N
XLogP1.37
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]amino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]amino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 94022452) is 2-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]amino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]amino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]amino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(NC[C@H](C)N3C[C@@H](C)O[C@H](C)C3)sc2n1.
What is the InChIKey of 2-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]amino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is XJHDERBWXNUIGS-QJPTWQEYSA-N. The full InChI is InChI=1S/C15H23N5O2S/c1-9-5-13(21)20-15(17-9)23-14(18-20)16-6-10(2)19-7-11(3)22-12(4)8-19/h5,10-12H,6-8H2,1-4H3,(H,16,18)/t10-,11+,12+/m0/s1.
What are the key properties of 2-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]amino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]amino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 337.45 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]amino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 94022452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).