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

C21H25BrN2OS — CID 3070356

IUPAC3-(2-methylphenyl)-2-(2-phenylethyl)-2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-3-ol;hydrobromide
SMILESBr.Cc1ccccc1C1(O)C(CCc2ccccc2)SC2=NCCCN21
InChIInChI=1S/C21H24N2OS.BrH/c1-16-8-5-6-11-18(16)21(24)19(13-12-17-9-3-2-4-10-17)25-20-22-14-7-15-23(20)21;/h2-6,8-11,19,24H,7,12-15H2,1H3;1H
InChIKeyQHXFKIBHCFPKMX-UHFFFAOYSA-N
MW433.42 g/mol
LogP4.53
Rot. Bonds4

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

3-(2-methylphenyl)-2-(2-phenylethyl)-2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-3-ol;hydrobromide (PubChem CID 3070356) has the molecular formula C21H25BrN2OS and a molecular weight of 433.42 g/mol. Its IUPAC name is 3-(2-methylphenyl)-2-(2-phenylethyl)-2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-3-ol;hydrobromide.

Molecular Properties

Compound Name3-(2-methylphenyl)-2-(2-phenylethyl)-2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-3-ol;hydrobromide
PubChem CID3070356
Molecular FormulaC21H25BrN2OS
Molecular Weight433.42 g/mol
Exact Mass432.09
IUPAC Name3-(2-methylphenyl)-2-(2-phenylethyl)-2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-3-ol;hydrobromide
SMILESBr.Cc1ccccc1C1(O)C(CCc2ccccc2)SC2=NCCCN21
InChIInChI=1S/C21H24N2OS.BrH/c1-16-8-5-6-11-18(16)21(24)19(13-12-17-9-3-2-4-10-17)25-20-22-14-7-15-23(20)21;/h2-6,8-11,19,24H,7,12-15H2,1H3;1H
InChIKeyQHXFKIBHCFPKMX-UHFFFAOYSA-N
XLogP4.53
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-2-(2-phenylethyl)-2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-3-ol;hydrobromide?
The IUPAC name of 3-(2-methylphenyl)-2-(2-phenylethyl)-2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-3-ol;hydrobromide (CID 3070356) is 3-(2-methylphenyl)-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-(2-methylphenyl)-2-(2-phenylethyl)-2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-3-ol;hydrobromide?
The canonical SMILES for 3-(2-methylphenyl)-2-(2-phenylethyl)-2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-3-ol;hydrobromide is Br.Cc1ccccc1C1(O)C(CCc2ccccc2)SC2=NCCCN21.
What is the InChIKey of 3-(2-methylphenyl)-2-(2-phenylethyl)-2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-3-ol;hydrobromide?
The InChIKey is QHXFKIBHCFPKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2OS.BrH/c1-16-8-5-6-11-18(16)21(24)19(13-12-17-9-3-2-4-10-17)25-20-22-14-7-15-23(20)21;/h2-6,8-11,19,24H,7,12-15H2,1H3;1H.
What are the key properties of 3-(2-methylphenyl)-2-(2-phenylethyl)-2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-3-ol;hydrobromide?
3-(2-methylphenyl)-2-(2-phenylethyl)-2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-3-ol;hydrobromide has a molecular weight of 433.42 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-2-(2-phenylethyl)-2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-3-ol;hydrobromide is sourced from PubChem (CID 3070356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).