5-(1,3-benzothiazol-2-yl)-2-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one;hydrochloride

C27H30Cl2N6O2S — CID 136984136

IUPAC5-(1,3-benzothiazol-2-yl)-2-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one;hydrochloride
SMILESCC1(c2ccc(Cl)cc2)CN(c2nc(NC3CCCNC3)c(-c3nc4ccccc4s3)c(=O)[nH]2)CCO1.Cl
InChIInChI=1S/C27H29ClN6O2S.ClH/c1-27(17-8-10-18(28)11-9-17)16-34(13-14-36-27)26-32-23(30-19-5-4-12-29-15-19)22(24(35)33-26)25-31-20-6-2-3-7-21(20)37-25;/h2-3,6-11,19,29H,4-5,12-16H2,1H3,(H2,30,32,33,35);1H
InChIKeyYMOIDQCBUDDPJU-UHFFFAOYSA-N
MW573.55 g/mol
LogP5.04
Rot. Bonds5

About 5-(1,3-benzothiazol-2-yl)-2-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one;hydrochloride

5-(1,3-benzothiazol-2-yl)-2-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one;hydrochloride (PubChem CID 136984136) has the molecular formula C27H30Cl2N6O2S and a molecular weight of 573.55 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one;hydrochloride.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one;hydrochloride
PubChem CID136984136
Molecular FormulaC27H30Cl2N6O2S
Molecular Weight573.55 g/mol
Exact Mass572.15
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one;hydrochloride
SMILESCC1(c2ccc(Cl)cc2)CN(c2nc(NC3CCCNC3)c(-c3nc4ccccc4s3)c(=O)[nH]2)CCO1.Cl
InChIInChI=1S/C27H29ClN6O2S.ClH/c1-27(17-8-10-18(28)11-9-17)16-34(13-14-36-27)26-32-23(30-19-5-4-12-29-15-19)22(24(35)33-26)25-31-20-6-2-3-7-21(20)37-25;/h2-3,6-11,19,29H,4-5,12-16H2,1H3,(H2,30,32,33,35);1H
InChIKeyYMOIDQCBUDDPJU-UHFFFAOYSA-N
XLogP5.04
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.55
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-(azepan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one;hydrochloride
CID 136983946
2-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)-5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
CID 137031509
5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-(pyrrolidin-3-ylamino)-1H-pyrimidin-6-one;hydrochloride
CID 136983940
5-(1,3-benzothiazol-2-yl)-2-piperidin-1-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
CID 136504513
5-(1,3-benzothiazol-2-yl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
CID 136504511
5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-2-[4-(1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 136983943
5-(6-fluoro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;hydrochloride
CID 136984104
2-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one
CID 136983861
5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one
CID 136508751
5-(1,3-benzothiazol-2-yl)-2-[1-(oxolan-3-yl)piperidin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
CID 137100638
5-(1,3-benzothiazol-2-yl)-2-(1-cyclopropylsulfonylpiperidin-4-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
CID 136508750
5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(4-methylpiperazin-1-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
CID 136983878

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one;hydrochloride?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one;hydrochloride (CID 136984136) is 5-(1,3-benzothiazol-2-yl)-2-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one;hydrochloride.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-2-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one;hydrochloride?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one;hydrochloride is CC1(c2ccc(Cl)cc2)CN(c2nc(NC3CCCNC3)c(-c3nc4ccccc4s3)c(=O)[nH]2)CCO1.Cl.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one;hydrochloride?
The InChIKey is YMOIDQCBUDDPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O2S.ClH/c1-27(17-8-10-18(28)11-9-17)16-34(13-14-36-27)26-32-23(30-19-5-4-12-29-15-19)22(24(35)33-26)25-31-20-6-2-3-7-21(20)37-25;/h2-3,6-11,19,29H,4-5,12-16H2,1H3,(H2,30,32,33,35);1H.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one;hydrochloride?
5-(1,3-benzothiazol-2-yl)-2-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one;hydrochloride has a molecular weight of 573.55 g/mol, XLogP of 5.04, 5 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-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one;hydrochloride is sourced from PubChem (CID 136984136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).