4-(azepan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one;hydrochloride

C21H27ClN6O2S — CID 136983946

IUPAC4-(azepan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one;hydrochloride
SMILESCl.O=c1[nH]c(N2CCOCC2)nc(NC2CCCCNC2)c1-c1nc2ccccc2s1
InChIInChI=1S/C21H26N6O2S.ClH/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);1H
InChIKeyDDBIEUTUXBJQDV-UHFFFAOYSA-N
MW463.01 g/mol
LogP2.86
Rot. Bonds4

About 4-(azepan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one;hydrochloride

4-(azepan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one;hydrochloride (PubChem CID 136983946) has the molecular formula C21H27ClN6O2S and a molecular weight of 463.01 g/mol. Its IUPAC name is 4-(azepan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one;hydrochloride.

Molecular Properties

Compound Name4-(azepan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one;hydrochloride
PubChem CID136983946
Molecular FormulaC21H27ClN6O2S
Molecular Weight463.01 g/mol
Exact Mass462.16
IUPAC Name4-(azepan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one;hydrochloride
SMILESCl.O=c1[nH]c(N2CCOCC2)nc(NC2CCCCNC2)c1-c1nc2ccccc2s1
InChIInChI=1S/C21H26N6O2S.ClH/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);1H
InChIKeyDDBIEUTUXBJQDV-UHFFFAOYSA-N
XLogP2.86
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.01
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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-(6-fluoro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;hydrochloride
CID 136984104
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-(1,3-benzothiazol-2-yl)-2-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one;hydrochloride
CID 136984136
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-(7-cyclopropyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
CID 136984051
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)-4-[methyl-[(3R)-piperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136508788
5-(1,3-benzothiazol-2-yl)-2-(1-cyclopropylsulfonylpiperidin-4-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
CID 136508750
2-[[5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl]amino]acetamide
CID 136983811

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one;hydrochloride?
The IUPAC name of 4-(azepan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one;hydrochloride (CID 136983946) is 4-(azepan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one;hydrochloride.
What is the SMILES notation for 4-(azepan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one;hydrochloride?
The canonical SMILES for 4-(azepan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one;hydrochloride is Cl.O=c1[nH]c(N2CCOCC2)nc(NC2CCCCNC2)c1-c1nc2ccccc2s1.
What is the InChIKey of 4-(azepan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one;hydrochloride?
The InChIKey is DDBIEUTUXBJQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S.ClH/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);1H.
What are the key properties of 4-(azepan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one;hydrochloride?
4-(azepan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one;hydrochloride has a molecular weight of 463.01 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one;hydrochloride is sourced from PubChem (CID 136983946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).