2-anilino-5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one

C23H23N5O4S — CID 136983985

IUPAC2-anilino-5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(Nc2ccccc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C23H23N5O4S/c29-11-12-10-15(19(31)18(12)30)25-20-17(22-26-14-8-4-5-9-16(14)33-22)21(32)28-23(27-20)24-13-6-2-1-3-7-13/h1-9,12,15,18-19,29-31H,10-11H2,(H3,24,25,27,28,32)/t12-,15-,18-,19+/m1/s1
InChIKeyNACKWHIKIPIOKM-SNTIZLKRSA-N
MW465.54 g/mol
LogP2.30
Rot. Bonds6

About 2-anilino-5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one

2-anilino-5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one (PubChem CID 136983985) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is 2-anilino-5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-anilino-5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one
PubChem CID136983985
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC Name2-anilino-5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(Nc2ccccc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C23H23N5O4S/c29-11-12-10-15(19(31)18(12)30)25-20-17(22-26-14-8-4-5-9-16(14)33-22)21(32)28-23(27-20)24-13-6-2-1-3-7-13/h1-9,12,15,18-19,29-31H,10-11H2,(H3,24,25,27,28,32)/t12-,15-,18-,19+/m1/s1
InChIKeyNACKWHIKIPIOKM-SNTIZLKRSA-N
XLogP2.30
TPSA143.39 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.54
LogP ≤ 52.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-anilino-5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one with MolForge

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Related Compounds

5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-[(2,6-dimethyl-4-pyridinyl)amino]-1H-pyrimidin-6-one;hydrochloride
CID 136984134
(1R,2S,3R,5R)-3-[[2,6-diamino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 118729801
2-(cyclobutylamino)-4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-1H-pyrimidin-6-one
CID 137035213
5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyridin-4-ylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136983966
5-(1,3-benzothiazol-2-yl)-2-(4-fluoroanilino)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one
CID 137296169
8-[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-oxo-1H-pyrimidin-2-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one
CID 136984053
5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyridin-3-ylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136983936
3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 76833311
(1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-4-methyl-6-methylsulfanyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 70919405
5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-1H-pyrimidin-6-one;hydrochloride
CID 136984073
2-anilino-3-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-4-one
CID 123539977
2-(cyclobutylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one;hydrochloride
CID 136983847

Frequently Asked Questions

What is the IUPAC name of 2-anilino-5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 2-anilino-5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one (CID 136983985) is 2-anilino-5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-anilino-5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-anilino-5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one is O=c1[nH]c(Nc2ccccc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1.
What is the InChIKey of 2-anilino-5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one?
The InChIKey is NACKWHIKIPIOKM-SNTIZLKRSA-N. The full InChI is InChI=1S/C23H23N5O4S/c29-11-12-10-15(19(31)18(12)30)25-20-17(22-26-14-8-4-5-9-16(14)33-22)21(32)28-23(27-20)24-13-6-2-1-3-7-13/h1-9,12,15,18-19,29-31H,10-11H2,(H3,24,25,27,28,32)/t12-,15-,18-,19+/m1/s1.
What are the key properties of 2-anilino-5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one?
2-anilino-5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one has a molecular weight of 465.54 g/mol, XLogP of 2.30, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136983985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).