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

C21H26N6O2S — CID 136508720

IUPAC4-[[(3R)-azepan-3-yl]amino]-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(N2CCOCC2)nc(N[C@@H]2CCCCNC2)c1-c1nc2ccccc2s1
InChIInChI=1S/C21H26N6O2S/c28-19-17(20-24-15-6-1-2-7-16(15)30-20)18(23-14-5-3-4-8-22-13-14)25-21(26-19)27-9-11-29-12-10-27/h1-2,6-7,14,22H,3-5,8-13H2,(H2,23,25,26,28)/t14-/m1/s1
InChIKeyOMJQTFKNPURBLE-CQSZACIVSA-N
MW426.55 g/mol
LogP2.44
Rot. Bonds4

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

4-[[(3R)-azepan-3-yl]amino]-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one (PubChem CID 136508720) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is 4-[[(3R)-azepan-3-yl]amino]-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[(3R)-azepan-3-yl]amino]-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one
PubChem CID136508720
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name4-[[(3R)-azepan-3-yl]amino]-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(N2CCOCC2)nc(N[C@@H]2CCCCNC2)c1-c1nc2ccccc2s1
InChIInChI=1S/C21H26N6O2S/c28-19-17(20-24-15-6-1-2-7-16(15)30-20)18(23-14-5-3-4-8-22-13-14)25-21(26-19)27-9-11-29-12-10-27/h1-2,6-7,14,22H,3-5,8-13H2,(H2,23,25,26,28)/t14-/m1/s1
InChIKeyOMJQTFKNPURBLE-CQSZACIVSA-N
XLogP2.44
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-(piperidin-4-ylamino)-1H-pyrimidin-6-one
CID 136983815
4-[(3-aminocyclohexyl)amino]-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136983853

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-azepan-3-yl]amino]-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[[(3R)-azepan-3-yl]amino]-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one (CID 136508720) is 4-[[(3R)-azepan-3-yl]amino]-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[(3R)-azepan-3-yl]amino]-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[(3R)-azepan-3-yl]amino]-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one is O=c1[nH]c(N2CCOCC2)nc(N[C@@H]2CCCCNC2)c1-c1nc2ccccc2s1.
What is the InChIKey of 4-[[(3R)-azepan-3-yl]amino]-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one?
The InChIKey is OMJQTFKNPURBLE-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26N6O2S/c28-19-17(20-24-15-6-1-2-7-16(15)30-20)18(23-14-5-3-4-8-22-13-14)25-21(26-19)27-9-11-29-12-10-27/h1-2,6-7,14,22H,3-5,8-13H2,(H2,23,25,26,28)/t14-/m1/s1.
What are the key properties of 4-[[(3R)-azepan-3-yl]amino]-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one?
4-[[(3R)-azepan-3-yl]amino]-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one has a molecular weight of 426.55 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-azepan-3-yl]amino]-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136508720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).