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

C21H25N5O3S — CID 136504482

IUPAC5-(1,3-benzothiazol-2-yl)-4-[[(1R,3R)-3-hydroxycyclohexyl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(N2CCOCC2)nc(N[C@@H]2CCC[C@@H](O)C2)c1-c1nc2ccccc2s1
InChIInChI=1S/C21H25N5O3S/c27-14-5-3-4-13(12-14)22-18-17(20-23-15-6-1-2-7-16(15)30-20)19(28)25-21(24-18)26-8-10-29-11-9-26/h1-2,6-7,13-14,27H,3-5,8-12H2,(H2,22,24,25,28)/t13-,14-/m1/s1
InChIKeyUTHLBNANUVJKKV-ZIAGYGMSSA-N
MW427.53 g/mol
LogP2.60
Rot. Bonds4

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

5-(1,3-benzothiazol-2-yl)-4-[[(1R,3R)-3-hydroxycyclohexyl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one (PubChem CID 136504482) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-4-[[(1R,3R)-3-hydroxycyclohexyl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-4-[[(1R,3R)-3-hydroxycyclohexyl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
PubChem CID136504482
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name5-(1,3-benzothiazol-2-yl)-4-[[(1R,3R)-3-hydroxycyclohexyl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(N2CCOCC2)nc(N[C@@H]2CCC[C@@H](O)C2)c1-c1nc2ccccc2s1
InChIInChI=1S/C21H25N5O3S/c27-14-5-3-4-13(12-14)22-18-17(20-23-15-6-1-2-7-16(15)30-20)19(28)25-21(24-18)26-8-10-29-11-9-26/h1-2,6-7,13-14,27H,3-5,8-12H2,(H2,22,24,25,28)/t13-,14-/m1/s1
InChIKeyUTHLBNANUVJKKV-ZIAGYGMSSA-N
XLogP2.60
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.60
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
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,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136272376
5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-piperidin-1-yl-1H-pyrimidin-6-one
CID 136272378
5-(1,3-benzothiazol-2-yl)-2-(4,4-difluoropiperidin-1-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one
CID 136272379
5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 136272387
5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(dimethylamino)-1H-pyrimidin-6-one
CID 136272389
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
5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-(piperidin-4-ylamino)-1H-pyrimidin-6-one
CID 136983815

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-4-[[(1R,3R)-3-hydroxycyclohexyl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-4-[[(1R,3R)-3-hydroxycyclohexyl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one (CID 136504482) is 5-(1,3-benzothiazol-2-yl)-4-[[(1R,3R)-3-hydroxycyclohexyl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-4-[[(1R,3R)-3-hydroxycyclohexyl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-4-[[(1R,3R)-3-hydroxycyclohexyl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one is O=c1[nH]c(N2CCOCC2)nc(N[C@@H]2CCC[C@@H](O)C2)c1-c1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-4-[[(1R,3R)-3-hydroxycyclohexyl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one?
The InChIKey is UTHLBNANUVJKKV-ZIAGYGMSSA-N. The full InChI is InChI=1S/C21H25N5O3S/c27-14-5-3-4-13(12-14)22-18-17(20-23-15-6-1-2-7-16(15)30-20)19(28)25-21(24-18)26-8-10-29-11-9-26/h1-2,6-7,13-14,27H,3-5,8-12H2,(H2,22,24,25,28)/t13-,14-/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-4-[[(1R,3R)-3-hydroxycyclohexyl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one?
5-(1,3-benzothiazol-2-yl)-4-[[(1R,3R)-3-hydroxycyclohexyl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one has a molecular weight of 427.53 g/mol, XLogP of 2.60, 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)-4-[[(1R,3R)-3-hydroxycyclohexyl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136504482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).