5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrimidin-6-one

C19H22N6O2S — CID 136983894

IUPAC5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(N2CCOCC2)nc(N[C@@H]2CCNC2)c1-c1nc2ccccc2s1
InChIInChI=1S/C19H22N6O2S/c26-17-15(18-22-13-3-1-2-4-14(13)28-18)16(21-12-5-6-20-11-12)23-19(24-17)25-7-9-27-10-8-25/h1-4,12,20H,5-11H2,(H2,21,23,24,26)/t12-/m1/s1
InChIKeyIGJWOWPLWVZDRD-GFCCVEGCSA-N
MW398.49 g/mol
LogP1.66
Rot. Bonds4

About 5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrimidin-6-one

5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrimidin-6-one (PubChem CID 136983894) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrimidin-6-one
PubChem CID136983894
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(N2CCOCC2)nc(N[C@@H]2CCNC2)c1-c1nc2ccccc2s1
InChIInChI=1S/C19H22N6O2S/c26-17-15(18-22-13-3-1-2-4-14(13)28-18)16(21-12-5-6-20-11-12)23-19(24-17)25-7-9-27-10-8-25/h1-4,12,20H,5-11H2,(H2,21,23,24,26)/t12-/m1/s1
InChIKeyIGJWOWPLWVZDRD-GFCCVEGCSA-N
XLogP1.66
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-1-[2-({3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl}amino)acetyl]pyrrolidine-2-carbonitrile
CID 11704578
5-(1,3-Benzothiazol-2-Yl)-2-(Morpholin-4-Yl)-6-[(3r)-Piperidin-3-Ylamino]pyrimidin-4(3h)-One
CID 135567025
8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-5H-purine-2,6-dione
CID 118796698
8-[(3S)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-5H-purine-2,6-dione
CID 118796699
N-(5-Acetylamino-benzothiazol-2-yl)-2-morpholin-4-yl-acetamide
CID 3163704
4-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 3191997
5-(1,3-benzothiazol-2-yl)-4-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136074300
5-(1,3-benzothiazol-2-yl)-4-[[(1R,3R)-3-hydroxycyclohexyl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136504482
4-[[(3R)-azepan-3-yl]amino]-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136508720
5-(1,3-benzothiazol-2-yl)-4-[[(3R,5R)-5-hydroxypiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136508752
5-(1,3-benzothiazol-2-yl)-4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136932639
5-(1,3-benzothiazol-2-yl)-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136932640

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrimidin-6-one (CID 136983894) is 5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrimidin-6-one is O=c1[nH]c(N2CCOCC2)nc(N[C@@H]2CCNC2)c1-c1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is IGJWOWPLWVZDRD-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H22N6O2S/c26-17-15(18-22-13-3-1-2-4-14(13)28-18)16(21-12-5-6-20-11-12)23-19(24-17)25-7-9-27-10-8-25/h1-4,12,20H,5-11H2,(H2,21,23,24,26)/t12-/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrimidin-6-one?
5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 398.49 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136983894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).