5-(bromomethyl)-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidine

C14H13BrN2OS — CID 114205575

IUPAC5-(bromomethyl)-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidine
SMILESCc1nc(C2CSc3ccccc3O2)ncc1CBr
InChIInChI=1S/C14H13BrN2OS/c1-9-10(6-15)7-16-14(17-9)12-8-19-13-5-3-2-4-11(13)18-12/h2-5,7,12H,6,8H2,1H3
InChIKeyOTSPDNFLYTZEDX-UHFFFAOYSA-N
MW337.24 g/mol
LogP3.91
Rot. Bonds2

About 5-(bromomethyl)-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidine

5-(bromomethyl)-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidine (PubChem CID 114205575) has the molecular formula C14H13BrN2OS and a molecular weight of 337.24 g/mol. Its IUPAC name is 5-(bromomethyl)-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidine.

Molecular Properties

Compound Name5-(bromomethyl)-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidine
PubChem CID114205575
Molecular FormulaC14H13BrN2OS
Molecular Weight337.24 g/mol
Exact Mass335.99
IUPAC Name5-(bromomethyl)-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidine
SMILESCc1nc(C2CSc3ccccc3O2)ncc1CBr
InChIInChI=1S/C14H13BrN2OS/c1-9-10(6-15)7-16-14(17-9)12-8-19-13-5-3-2-4-11(13)18-12/h2-5,7,12H,6,8H2,1H3
InChIKeyOTSPDNFLYTZEDX-UHFFFAOYSA-N
XLogP3.91
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidin-5-yl]ethanol
CID 106601994
2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidine-5-carbaldehyde
CID 106601967
1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-5-yl]butan-2-amine
CID 106602007
1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-4-yl]propan-2-amine
CID 106602002
(1R)-1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106600482
1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 106600408
3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
CID 106602114
4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 106602056
2-phenyl-2,3-dihydro-1,4-benzoxathiine
CID 10398900
ethyl 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 106600533
[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazol-5-yl]methanol
CID 106602116
[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol;ethane
CID 90894780

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidine?
The IUPAC name of 5-(bromomethyl)-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidine (CID 114205575) is 5-(bromomethyl)-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidine.
What is the SMILES notation for 5-(bromomethyl)-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidine?
The canonical SMILES for 5-(bromomethyl)-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidine is Cc1nc(C2CSc3ccccc3O2)ncc1CBr.
What is the InChIKey of 5-(bromomethyl)-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidine?
The InChIKey is OTSPDNFLYTZEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2OS/c1-9-10(6-15)7-16-14(17-9)12-8-19-13-5-3-2-4-11(13)18-12/h2-5,7,12H,6,8H2,1H3.
What are the key properties of 5-(bromomethyl)-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidine?
5-(bromomethyl)-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidine has a molecular weight of 337.24 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidine is sourced from PubChem (CID 114205575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).