4-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one

C22H26N6O2S — CID 136508759

IUPAC4-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(N2CCOCC2)nc(NC2CN3CCC2CC3)c1-c1nc2ccccc2s1
InChIInChI=1S/C22H26N6O2S/c29-20-18(21-24-15-3-1-2-4-17(15)31-21)19(23-16-13-27-7-5-14(16)6-8-27)25-22(26-20)28-9-11-30-12-10-28/h1-4,14,16H,5-13H2,(H2,23,25,26,29)
InChIKeyCTJAHWKMZOYSFO-UHFFFAOYSA-N
MW438.56 g/mol
LogP2.39
Rot. Bonds4

About 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one

4-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one (PubChem CID 136508759) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one
PubChem CID136508759
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC Name4-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(N2CCOCC2)nc(NC2CN3CCC2CC3)c1-c1nc2ccccc2s1
InChIInChI=1S/C22H26N6O2S/c29-20-18(21-24-15-3-1-2-4-17(15)31-21)19(23-16-13-27-7-5-14(16)6-8-27)25-22(26-20)28-9-11-30-12-10-28/h1-4,14,16H,5-13H2,(H2,23,25,26,29)
InChIKeyCTJAHWKMZOYSFO-UHFFFAOYSA-N
XLogP2.39
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one (CID 136508759) is 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one is O=c1[nH]c(N2CCOCC2)nc(NC2CN3CCC2CC3)c1-c1nc2ccccc2s1.
What is the InChIKey of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one?
The InChIKey is CTJAHWKMZOYSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c29-20-18(21-24-15-3-1-2-4-17(15)31-21)19(23-16-13-27-7-5-14(16)6-8-27)25-22(26-20)28-9-11-30-12-10-28/h1-4,14,16H,5-13H2,(H2,23,25,26,29).
What are the key properties of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one?
4-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one has a molecular weight of 438.56 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136508759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).