3-(3-chlorophenyl)-2-(2-phenylethyl)-2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-3-ol;hydrobromide

C20H22BrClN2OS — CID 3070325

IUPAC3-(3-chlorophenyl)-2-(2-phenylethyl)-2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-3-ol;hydrobromide
SMILESBr.OC1(c2cccc(Cl)c2)C(CCc2ccccc2)SC2=NCCCN21
InChIInChI=1S/C20H21ClN2OS.BrH/c21-17-9-4-8-16(14-17)20(24)18(11-10-15-6-2-1-3-7-15)25-19-22-12-5-13-23(19)20;/h1-4,6-9,14,18,24H,5,10-13H2;1H
InChIKeyVODJBWKSGYZDCC-UHFFFAOYSA-N
MW453.83 g/mol
LogP4.87
Rot. Bonds4

About 3-(3-chlorophenyl)-2-(2-phenylethyl)-2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-3-ol;hydrobromide

3-(3-chlorophenyl)-2-(2-phenylethyl)-2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-3-ol;hydrobromide (PubChem CID 3070325) has the molecular formula C20H22BrClN2OS and a molecular weight of 453.83 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-(2-phenylethyl)-2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-3-ol;hydrobromide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2-(2-phenylethyl)-2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-3-ol;hydrobromide
PubChem CID3070325
Molecular FormulaC20H22BrClN2OS
Molecular Weight453.83 g/mol
Exact Mass452.03
IUPAC Name3-(3-chlorophenyl)-2-(2-phenylethyl)-2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-3-ol;hydrobromide
SMILESBr.OC1(c2cccc(Cl)c2)C(CCc2ccccc2)SC2=NCCCN21
InChIInChI=1S/C20H21ClN2OS.BrH/c21-17-9-4-8-16(14-17)20(24)18(11-10-15-6-2-1-3-7-15)25-19-22-12-5-13-23(19)20;/h1-4,6-9,14,18,24H,5,10-13H2;1H
InChIKeyVODJBWKSGYZDCC-UHFFFAOYSA-N
XLogP4.87
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.83
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2-(2-phenylethyl)-2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-3-ol;hydrobromide?
The IUPAC name of 3-(3-chlorophenyl)-2-(2-phenylethyl)-2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-3-ol;hydrobromide (CID 3070325) is 3-(3-chlorophenyl)-2-(2-phenylethyl)-2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-3-ol;hydrobromide.
What is the SMILES notation for 3-(3-chlorophenyl)-2-(2-phenylethyl)-2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-3-ol;hydrobromide?
The canonical SMILES for 3-(3-chlorophenyl)-2-(2-phenylethyl)-2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-3-ol;hydrobromide is Br.OC1(c2cccc(Cl)c2)C(CCc2ccccc2)SC2=NCCCN21.
What is the InChIKey of 3-(3-chlorophenyl)-2-(2-phenylethyl)-2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-3-ol;hydrobromide?
The InChIKey is VODJBWKSGYZDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2OS.BrH/c21-17-9-4-8-16(14-17)20(24)18(11-10-15-6-2-1-3-7-15)25-19-22-12-5-13-23(19)20;/h1-4,6-9,14,18,24H,5,10-13H2;1H.
What are the key properties of 3-(3-chlorophenyl)-2-(2-phenylethyl)-2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-3-ol;hydrobromide?
3-(3-chlorophenyl)-2-(2-phenylethyl)-2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-3-ol;hydrobromide has a molecular weight of 453.83 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2-(2-phenylethyl)-2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-3-ol;hydrobromide is sourced from PubChem (CID 3070325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).