2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

C21H20N4OS — CID 8709358

IUPAC2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(CN3CCC[C@@H]3c3nc4ccccc4s3)cc(=O)n12
InChIInChI=1S/C21H20N4OS/c1-14-6-4-10-19-22-15(12-20(26)25(14)19)13-24-11-5-8-17(24)21-23-16-7-2-3-9-18(16)27-21/h2-4,6-7,9-10,12,17H,5,8,11,13H2,1H3/t17-/m1/s1
InChIKeyYMVLTKJZTWZPJY-QGZVFWFLSA-N
MW376.49 g/mol
LogP3.95
Rot. Bonds3

About 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 8709358) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID8709358
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(CN3CCC[C@@H]3c3nc4ccccc4s3)cc(=O)n12
InChIInChI=1S/C21H20N4OS/c1-14-6-4-10-19-22-15(12-20(26)25(14)19)13-24-11-5-8-17(24)21-23-16-7-2-3-9-18(16)27-21/h2-4,6-7,9-10,12,17H,5,8,11,13H2,1H3/t17-/m1/s1
InChIKeyYMVLTKJZTWZPJY-QGZVFWFLSA-N
XLogP3.95
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 9209147
2-[1-[(4-methylthiadiazol-5-yl)methyl]pyrrolidin-2-yl]-1,3-benzothiazole
CID 91833919
2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-8-methyl-3H-quinazolin-4-one
CID 135872855
6-methyl-2-(piperidin-1-ylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 47008628
2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
CID 135767703
2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole
CID 95721054
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 78790074
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9033490
5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 18167614
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9033481
2-[(2S)-1-(quinolin-8-ylmethyl)pyrrolidin-2-yl]-1,3-benzothiazole
CID 51485104
2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 17453637

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (CID 8709358) is 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is Cc1cccc2nc(CN3CCC[C@@H]3c3nc4ccccc4s3)cc(=O)n12.
What is the InChIKey of 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is YMVLTKJZTWZPJY-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-14-6-4-10-19-22-15(12-20(26)25(14)19)13-24-11-5-8-17(24)21-23-16-7-2-3-9-18(16)27-21/h2-4,6-7,9-10,12,17H,5,8,11,13H2,1H3/t17-/m1/s1.
What are the key properties of 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 376.49 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 8709358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).