7-[[[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C21H27N3OS — CID 8834228

IUPAC7-[[[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCC[C@@H](C)c1ccc([C@H](NCc2cc(=O)n3ccsc3n2)C(C)C)cc1
InChIInChI=1S/C21H27N3OS/c1-5-15(4)16-6-8-17(9-7-16)20(14(2)3)22-13-18-12-19(25)24-10-11-26-21(24)23-18/h6-12,14-15,20,22H,5,13H2,1-4H3/t15-,20-/m1/s1
InChIKeyHTJRIZJGZZOJJE-FOIQADDNSA-N
MW369.53 g/mol
LogP4.76
Rot. Bonds7

About 7-[[[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 8834228) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is 7-[[[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID8834228
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC Name7-[[[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCC[C@@H](C)c1ccc([C@H](NCc2cc(=O)n3ccsc3n2)C(C)C)cc1
InChIInChI=1S/C21H27N3OS/c1-5-15(4)16-6-8-17(9-7-16)20(14(2)3)22-13-18-12-19(25)24-10-11-26-21(24)23-18/h6-12,14-15,20,22H,5,13H2,1-4H3/t15-,20-/m1/s1
InChIKeyHTJRIZJGZZOJJE-FOIQADDNSA-N
XLogP4.76
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
CID 8834227
7-[[[(1R)-1-phenylethyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2714007
2-[[[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8834240
2-[[[(1S)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]amino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8834249
[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
CID 8996641
7-(methylaminomethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 127002284
7-[[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 71937973
7-[[(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 127744403
7-[[[(1S)-1-[(2R)-oxolan-2-yl]propyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 129398378
7-[[[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 99822634
[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
CID 9129550
2-[[[(1S)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8992222

Frequently Asked Questions

What is the IUPAC name of 7-[[[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 8834228) is 7-[[[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CC[C@@H](C)c1ccc([C@H](NCc2cc(=O)n3ccsc3n2)C(C)C)cc1.
What is the InChIKey of 7-[[[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is HTJRIZJGZZOJJE-FOIQADDNSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-5-15(4)16-6-8-17(9-7-16)20(14(2)3)22-13-18-12-19(25)24-10-11-26-21(24)23-18/h6-12,14-15,20,22H,5,13H2,1-4H3/t15-,20-/m1/s1.
What are the key properties of 7-[[[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 369.53 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 8834228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).