5-bromo-2-(oxolan-3-ylmethyl)-6-phenyl-1H-pyrimidine-4-thione

C15H15BrN2OS — CID 106478970

IUPAC5-bromo-2-(oxolan-3-ylmethyl)-6-phenyl-1H-pyrimidine-4-thione
SMILESS=c1nc(CC2CCOC2)[nH]c(-c2ccccc2)c1Br
InChIInChI=1S/C15H15BrN2OS/c16-13-14(11-4-2-1-3-5-11)17-12(18-15(13)20)8-10-6-7-19-9-10/h1-5,10H,6-9H2,(H,17,18,20)
InChIKeyAEEBDQLBXDFKPG-UHFFFAOYSA-N
MW351.27 g/mol
LogP4.15
Rot. Bonds3

About 5-bromo-2-(oxolan-3-ylmethyl)-6-phenyl-1H-pyrimidine-4-thione

5-bromo-2-(oxolan-3-ylmethyl)-6-phenyl-1H-pyrimidine-4-thione (PubChem CID 106478970) has the molecular formula C15H15BrN2OS and a molecular weight of 351.27 g/mol. Its IUPAC name is 5-bromo-2-(oxolan-3-ylmethyl)-6-phenyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(oxolan-3-ylmethyl)-6-phenyl-1H-pyrimidine-4-thione
PubChem CID106478970
Molecular FormulaC15H15BrN2OS
Molecular Weight351.27 g/mol
Exact Mass350.01
IUPAC Name5-bromo-2-(oxolan-3-ylmethyl)-6-phenyl-1H-pyrimidine-4-thione
SMILESS=c1nc(CC2CCOC2)[nH]c(-c2ccccc2)c1Br
InChIInChI=1S/C15H15BrN2OS/c16-13-14(11-4-2-1-3-5-11)17-12(18-15(13)20)8-10-6-7-19-9-10/h1-5,10H,6-9H2,(H,17,18,20)
InChIKeyAEEBDQLBXDFKPG-UHFFFAOYSA-N
XLogP4.15
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-bromo-6-cyclopentyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione
CID 106482228
5-bromo-2,6-diphenyl-1H-pyrimidine-4-thione
CID 106478906
5-ethyl-6-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione
CID 106477076
5-bromo-2-morpholin-4-yl-6-phenyl-1H-pyrimidine-4-thione
CID 106478887
4,6-dichloro-2-(oxolan-3-ylmethyl)-5-phenylpyrimidine
CID 103986039
2-(oxolan-3-ylmethyl)-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 103985961
5-(4-fluorophenyl)-4-hydroxy-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one
CID 103986007
4-(chloromethyl)-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one
CID 136886289
4-methyl-2-(oxolan-3-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one
CID 136886266
2-(oxolan-3-ylmethyl)-5-(trifluoromethyl)-1H-imidazole
CID 170722463
3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985715
4-(methylaminomethyl)-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one
CID 136886307

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(oxolan-3-ylmethyl)-6-phenyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(oxolan-3-ylmethyl)-6-phenyl-1H-pyrimidine-4-thione (CID 106478970) is 5-bromo-2-(oxolan-3-ylmethyl)-6-phenyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(oxolan-3-ylmethyl)-6-phenyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(oxolan-3-ylmethyl)-6-phenyl-1H-pyrimidine-4-thione is S=c1nc(CC2CCOC2)[nH]c(-c2ccccc2)c1Br.
What is the InChIKey of 5-bromo-2-(oxolan-3-ylmethyl)-6-phenyl-1H-pyrimidine-4-thione?
The InChIKey is AEEBDQLBXDFKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2OS/c16-13-14(11-4-2-1-3-5-11)17-12(18-15(13)20)8-10-6-7-19-9-10/h1-5,10H,6-9H2,(H,17,18,20).
What are the key properties of 5-bromo-2-(oxolan-3-ylmethyl)-6-phenyl-1H-pyrimidine-4-thione?
5-bromo-2-(oxolan-3-ylmethyl)-6-phenyl-1H-pyrimidine-4-thione has a molecular weight of 351.27 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(oxolan-3-ylmethyl)-6-phenyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).